yazan Alawaideh - Academia.edu (original) (raw)
Papers by yazan Alawaideh
Journal of Energy Storage, 2025
Developing electrode materials with interconnected channels and a sufficient specific surface are... more Developing electrode materials with interconnected channels and a sufficient specific surface area for energy
storage and electrochemical water splitting implementation as supercapacitors and hydrogen evaluation reaction
(HER) holds great potential but is still challenging. Integrating reduced graphene oxide (rGO) with metal sulfides
and metal-organic frameworks (MOF) has shown exciting potential for enhancing electrochemical performance.
In this research, we prepared zeolitic imidazolate framework-8 (ZIF-8) and copper sulfide (CuS) nanostructure to
compare their performance in supercapacitors and HER. Pristine ZIF-8 and CuS demonstrated storage capacities
of 1115C/g and 1479C/g, respectively. Upon doped ZIF-8/CuS with rGO at fix percentage ratio to further
improve performance. The resulting rGO@ZIF-8/CuS composites, estimated in a three-electrode setup, achieved
an outstanding specific capacity of 2180C/g. Fabricated electrode were employed to construct a novel super-
capattery (rGO@ZIF-8/CuS//AC), which showcased exceptional electrochemical interpretation through a ca-
pacity of 250C/g in two electrode system. The rGO@ZIF-8/CuS composite also transported a remarkable energy
density (Ed) of 70 Wh/kg and a power density (Pd) of 1400 W/kg. The asymmetric supercapacitor exhibited
exceptional cycling performance, retaining 91 % of its initial capacitance and maintaining a Coulombic efficiency
of 95 % after 1000 charge-discharge cycles. The assembled electrode showed 140 mV overpotential and 58.3
mV/dec Tafel slope from the HER process.
Journal of Physics and Chemistry of Solids, 2024
Oxide perovskite LaBO 3 was extensively examined using first principles computations with density... more Oxide perovskite LaBO 3 was extensively examined using first principles computations with density functional theory. Various exchange-correlation functionals were applied to investigate several of its physical properties. The compound's stability was validated through energy optimization in both ferromagnetic and non-magnetic phases, revealing that the ferromagnetic phase is more energetically stable. With the optimized lattice parameter, we explored various electronic, mechanical, magnetic, and thermodynamic properties. According to the GGA + U approximation, LaMnO 3 and LaFeO 3 exhibit half-metallic and semiconductor characteristics, respectively. The elastic constants, along with the elastic moduli (Y, B, and G) and Vickers hardness (Hv) number, were calculated to assess the mechanical properties of both compounds. Our simulation confirmed the ductile nature of the material by analyzing the Cauchy pressure, Poisson's ratio, and Pugh ratio. Additionally, thermodynamic parameters, including thermal expansion, specific heat capacity, and Debye temperature, were computed using the quasi-harmonic Debye model. The study's findings suggest that these materials are suitable for thermospintronic devices.
Physica B: Physics of Condensed Matter, 2024
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Journal of Inorganic and Organometallic Polymers and Materials, 2024
Advancements in metal-organic frameworks MIL-101(Cr) and melaminium bis (hydrogenoxalate) (MOX) a... more Advancements in metal-organic frameworks MIL-101(Cr) and melaminium bis (hydrogenoxalate) (MOX) are attracting attention for their potential applications and electrochemical performance. They thoroughly examine the domains of electrochemical water splitting and hybrid energy storage. This work aims to investigate the electrochemical properties of MIL-101(Cr), MOX, and their composites MIL-101(Cr)/MOX for the hydrogen evolution reaction (HER) in electrochemical water splitting and potential for integration into hybrid energy storage devices. MIL-101(Cr) nanocomposite exhibits well-distributed and stable MOX nanoparticles due to the formation of tiny channels and strong chemical bonds. The MIL-101(Cr)/MOX composite electrode demonstrated remarkable hydrogen evaluation reaction (HER) activity, exhibiting a low overpotential of 130 mV and a high Tafel slope of 33.34 mV/dec. These results suggest that the MIL-101(Cr)/MOX material is a promising candidate for efficient and cost-effective HER electrocatalysis. This electrode was then used to fabricate a hybrid supercapattery device with activated carbon (AC) for energy storage. In this study, a fabricated novel hybrid energy storage device achieves an impressive combination of high energy density (88 Wh/kg) and exceptional power density (1240 W/kg), surpassing conventional supercapacitors. In addition, the theoretical approach was employed to offer more information regarding the experimental results. This study reveals a breakthrough in electrode design. The remarkable reactivity paves the way for substantial advancements in energy storage and electrochemical water-splitting technologies.
Journal of Interdisciplinary Mathematics, 2024
We examine the fractional complex scalar field within a limited system and apply the Hamilton-Jac... more We examine the fractional complex scalar field within a limited system and apply the Hamilton-Jacobi method to it. As a result, we obtain the simplified stage space Hamiltonian density excluding needing additional gauge fixing constraints or conformable fractional Lagrange multipliers. We also explore the quantization of this system. Alternatively, we can derive the path integral for these systems by integrating over the canonical phase space coordinates φ, A , which eliminates the need for any gauge fixing constraints. On another note, our motivation to investigate the parameterization of conformable fractional time stems from the drawbacks of the conventional Hamiltonian approach in classical fields. Although the Lagrangian formulation maintains relativistic covariance, the unique role of time prevents the construction of a Hamiltonian formulation that treats x, y, z, and time symmetrically.
This paper presents an analysis of the Hamiltonian formulation for continuous systems with second... more This paper presents an analysis of the Hamiltonian formulation for continuous systems with second-order derivatives derived from Dirac's theory. This approach offers a unique perspective on the equations of motion compared to the traditional Euler-Lagrange formulation. Focusing on Podolsky's generalized electrodynamics, the Hamiltonian and corresponding equations of motion are derived. The findings demonstrate that both Hamiltonian and Euler-Lagrange formulations yield equivalent results. This study highlights the Hamiltonian approach as a valuable alternative for understanding the dynamics of second-order systems, validated through a specific application within generalized electrodynamics. The novelty of the research lies in developing advanced theoretical models through Hamiltonian formalism for continuous systems with second-order derivatives. The research employs an alternative method to the Euler-Lagrange formulas by applying Dirac's theory to study the generalized Podolsky electrodynamics, contributing to a better understanding of complex continuous systems.
Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and ... more Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and edgefunctionalized h-BNQDs (EFHBNQDs) as hole transport materials (HTMs) was explored in perovskite solar cells (PVSCs). The performance, hole mobility (HM), hole reorganization energy (λ h), exciton binding energy (E b), light harvesting efficiency (LHE) and solubility of these HTMs were investigated to determine their suitability. Based on the results, in contrast with Spiro-OMeTAD that is commonly used as an HTM in PVSCs, these HTMs had a greater HM. Also, their fill factor and open circuit voltage were computed to be suitable, similar to those of MAPbI 3-based PVSCs. Thanks to their high performance, small λ h and high solubility, H-BNQD-SCH 3 were considered to be the most ideal HTMs.
Journal of Photochemistry & Photobiology, A: Chemistry, 0
Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and ... more Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and edge-
functionalized h-BNQDs (EFHBNQDs) as hole transport materials (HTMs) was explored in perovskite solar cells
(PVSCs). The performance, hole mobility (HM), hole reorganization energy (λ
h
), exciton binding energy (E
b
),
light harvesting efficiency (LHE) and solubility of these HTMs were investigated to determine their suitability.
Based on the results, in contrast with Spiro-OMeTAD that is commonly used as an HTM in PVSCs, these HTMs
had a greater HM. Also, their fill factor and open circuit voltage were computed to be suitable, similar to those of
MAPbI
3
-based PVSCs. Thanks to their high performance, small λ
h
and high solubility, H-BNQD-SCH3
were con-
sidered to be the most ideal HTMs.
Journal of Interdisciplinary Mathematics, Dec 31, 2022
A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was cond... more A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was conducted, and it was demonstrated that both methods are equivalent. Dirac's and Euler's techniques were employed to handle the Hamiltonian approach. Additionally, a novel fractional Hamilton formulation was developed for the Maxwell field using fractional derivatives. This formulation yielded a fractional Riemann-Liouville derivative operator and a fractional Hamilton function in terms of the variables
Double perovskites, which have remarkable performance, great stability, environmental friendlines... more Double perovskites, which have remarkable performance, great stability, environmental friendliness, and are Pb-
free, are emerging materials for solar cells and thermoelectric generators. Herein, we present density functional
theory (DFT) calculations on novel metal Pb-free double halide perovskites, Rb2YCuX6 (X = Cl, F), aiming to
explore their potential for renewable energy applications. The compounds’ negative formation energy confirms
their thermodynamic stability, the Goldsmith tolerance factor (tG) provides evidence for their structural stability
in the cubic crystalline form and the stable phonon dispersion spectrum confirm its dynamic stability. We found
that the lattice constant increases noticeably as the halogen anions change (i.e replacing F by Cl). The mechanical
stability of the compounds is validated by the relationships between elastic constants (ECs), namely C11–C12 > 0,
C11 > 0, C11 + 2C12 > 0, and B > 0. Utilizing the TB-mBJ potential, it has been determined that the compound
Rb2YCuCl6 exhibits an indirect bandgap semiconducting nature with a band gap of 2.31 eV. On the other hand,
the compound Rb2YCuF6 demonstrates properties of a direct bandgap semiconductor with a band gap of 2.47 eV.
In order to evaluate their suitability for applications in solar cells and optoelectronic devices, we analyze the
dielectric function (ε(ω)), optical conductivity (σ(ω)), and reflectivity (R(ω)) of the compounds. Moreover, the
thermoelectric performance has been elucidated through the analysis of the power factor (PF) and figure of merit
(ZT). The presence of ultralow lattice thermal conductivity and a significant Seebeck coefficient (S) further
enhance ZT, making these compounds suitable for thermoelectric applications. Our findings provide compre-
hensive insight in exploring the properties of Pb-free Rb2YCuX6 (X = Cl, F) double perovskites. It confirms their
stability, suitable bandgaps, and impressive thermoelectric properties, highlighting their potential for solar cells
and thermoelectric generators as environmentally friendly and sustainable energy solutions.
Context Various toxic gasses are being released into the environment with the increasing industri... more Context Various toxic gasses are being released into the environment with the increasing industrialization. However, detecting these gasses at low concentrations has become one of the main challenges in environmental monitoring and protection. Thus, developing sensors with high performance to detect toxic gasses is of utmost significance. For this purpose, researchers have introduced 2D materials thanks to their unique electronic qualities and large specific surface area. Within this piece of research, a hexagonal boron phosphide monolayer (h-BPML) is employed as the substrate material. The adhesion behavior of ambient nitrogen-containing toxic gasses, i.e., N 2 O, NH 3 , NO 2 , and NO, onto the h-BPML is investigated through DFT computations. The adhesion energy values for gasses NO and NO 2 were calculated to be − 0.509 and − 0.694 eV on the h-BPML, respectively. Meanwhile, the absorbed energy values for gasses NH 3 and N 2 O were found to be − 0.326 and − 0.119 eV, respectively. The recovery time, DOS, workfunction, and Bader charges were computed based on four optimal adhesion structures. After the absorption of NO on the h-BPML, the value of workfunction of a monolayer decreased from 1.54 to 0.47 eV. This amount of decrease was the greatest among the other gasses absorbed. By comparing the investigated parameters, it can be concluded that the h-BPML has a greater tendency to interact with NO gas compared to other gasses, and it can be proposed as a sensor for NO gas. Method Within this piece of research, the sensitivity of the h-BPML to four nitrogenous toxic gasses, namely, N 2 O, NH 3 , NO 2 , and NO, was investigated using the DFT with HSE06 hybrid functional by using GAMESS software. For this purpose, we computed the DOS, workfunction, and the Bader charges for the four adhesion systems with most stability.
Surface Science, 2024
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Halide double perovskites offer a broad compositional space with versatile properties, applicable... more Halide double perovskites offer a broad compositional space with versatile properties, applicable in various fields such as thermoelectric systems, memory devices, light-emitting diodes, sensors, X-ray detectors and beyond outdoor photovoltaics. In this work, we present novel Pb-free double halide perovskites, X 2 CuAsF 6 (X = Na, K), for applications in renewable energy, as investigated through density functional theory calculations. Utilizing the Brich-Murnaghan equation of state alongside the tolerance factor provides conclusive evidence regarding the structural stability of both compounds in their cubic configurations. Both compounds demonstrate semiconducting behavior from the W to L symmetry points, featuring respective band gap values of 0.8 eV and 1.56 eV, indicating an indirect band gap nature. Both compounds display mechanical stability, ductility, resistance to crack deformation, and anisotropy, as determined by their elastic constants. In evaluating their viability for optoelectronic devices, we evaluate the optical characteristics. Our findings could provide comprehensive insights into predicting the fundamental properties of these compounds, potentially paving the way for experimentalists to explore new directions.
The efficiency of lithium-ion batteries (LIBs) depends upon anode materials possessing high capac... more The efficiency of lithium-ion batteries (LIBs) depends upon anode materials possessing high capacity. In present study, we investigate boron carbide cone anode (BCC) for LIBs. The first-principles density functional theory (DFT) method is used to design anode materials based on BCC for application in LIBs. We found that the BCC shows negative Li adsorption energies. Our results also revealed the fast diffusions of Li ion on the BCC with the small energy barrier of 0.34 eV. The storage capacity of BCC system rank among the highest capacity of anodes for LIBs, with value of 785 mAh/g. The low average open-circuit voltage (OCV) value of BCC system indicates that this anode can handle a large operating voltage in LIBs.
Diamond & Related Materials, 2024
The search for novel, non-toxic, and high-performance materials for use in quantum dot solar cell... more The search for novel, non-toxic, and high-performance materials for use in quantum dot solar cells (QDSCs) is ongoing. One key requirement for a successful QDSC is a photosensitizer that can effectively adjust the optical and electrochemical properties of the quantum dots to improve their performance. As such, the development of suitable photosensitizers is critical for the success of QDSC technology. In this study, we investigate the photovoltaic performance of oxygen-doped boron carbide quantum dots (OBC 3 QDs) and sulfur-doped BC 3 QDs (SBC 3 QDs) theoretically using density functional theory (DFT) calculations to understand the impact of doping with S and O atoms on their electronic structure and optical properties. The results demonstrate that doping with S or O atoms can lead to the creation of occupied or unoccupied mid-gap states, which result in a red-shift in their adhesion spectra. Additionally, doping with S atoms leads to an increase in charge transport and an improvement in the photovoltaic performances of the BC 3 QDs, including the electron injection driving forces, fill factor, and opencircuit voltage, while the non-radiative recombination limits the energy conversion efficiency of the SBC 3 QDs. These findings provide valuable insights into the design of photosensitizers and the development of highperformance materials for QDSC technologies.
Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and ... more Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and edgefunctionalized h-BNQDs (EFHBNQDs) as hole transport materials (HTMs) was explored in perovskite solar cells (PVSCs). The performance, hole mobility (HM), hole reorganization energy (λ h), exciton binding energy (E b), light harvesting efficiency (LHE) and solubility of these HTMs were investigated to determine their suitability. Based on the results, in contrast with Spiro-OMeTAD that is commonly used as an HTM in PVSCs, these HTMs had a greater HM. Also, their fill factor and open circuit voltage were computed to be suitable, similar to those of MAPbI 3-based PVSCs. Thanks to their high performance, small λ h and high solubility, H-BNQD-SCH 3 were considered to be the most ideal HTMs.
A new-type boron carbide material has been used, as an electrocatalyst for the reduction of CO 2 ... more A new-type boron carbide material has been used, as an electrocatalyst for the reduction of CO 2 to C2 and C1 based on the computational study. Within the current research, DFT was adopted to investigate the BC 3 nanoflake as an electrocatalyst for the reduction of CO 2. The optoelectronic attributes of the BC 3 nanoflake indicated that BC 3 nanoflake had a longer visible-light region and its band gap was 2.25 eV. Based on the spatial distribution of the LUMO and the HOMO, the introduction of boron extended the π network of BC 3 nanoflake, thereby dramatically increasing the photocatalytic efficiency. Additionally, we estimated the Gibbs free energy of each potential CO 2 reaction path onto BC 3 nanoflake. Based on the findings, CO 2 could reduce into CH 4 and CH 3 CH 2 OH with low limiting potentials of −0.41 V and −0.53 V, respectively. The current study can provide useful insights into the application of BC 3 nanoflake as an encouraging photocatalyst for the reduction reaction CO 2 .
A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was cond... more A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was conducted, and it was demonstrated that both methods are equivalent. Dirac's and Euler's techniques were employed to handle the Hamiltonian approach. Additionally, a novel fractional Hamilton formulation was developed for the Maxwell field using fractional derivatives. This formulation yielded a fractional Riemann-Liouville derivative operator and a fractional Hamilton function in terms of the variables
A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was cond... more A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was conducted, and it was demonstrated that both methods are equivalent. Dirac's and Euler's techniques were employed to handle the Hamiltonian approach. Additionally, a novel fractional Hamilton formulation was developed for the Maxwell field using fractional derivatives. This formulation yielded a fractional Riemann-Liouville derivative operator and a fractional Hamilton function in terms of the variables
Journal of Energy Storage, 2025
Developing electrode materials with interconnected channels and a sufficient specific surface are... more Developing electrode materials with interconnected channels and a sufficient specific surface area for energy
storage and electrochemical water splitting implementation as supercapacitors and hydrogen evaluation reaction
(HER) holds great potential but is still challenging. Integrating reduced graphene oxide (rGO) with metal sulfides
and metal-organic frameworks (MOF) has shown exciting potential for enhancing electrochemical performance.
In this research, we prepared zeolitic imidazolate framework-8 (ZIF-8) and copper sulfide (CuS) nanostructure to
compare their performance in supercapacitors and HER. Pristine ZIF-8 and CuS demonstrated storage capacities
of 1115C/g and 1479C/g, respectively. Upon doped ZIF-8/CuS with rGO at fix percentage ratio to further
improve performance. The resulting rGO@ZIF-8/CuS composites, estimated in a three-electrode setup, achieved
an outstanding specific capacity of 2180C/g. Fabricated electrode were employed to construct a novel super-
capattery (rGO@ZIF-8/CuS//AC), which showcased exceptional electrochemical interpretation through a ca-
pacity of 250C/g in two electrode system. The rGO@ZIF-8/CuS composite also transported a remarkable energy
density (Ed) of 70 Wh/kg and a power density (Pd) of 1400 W/kg. The asymmetric supercapacitor exhibited
exceptional cycling performance, retaining 91 % of its initial capacitance and maintaining a Coulombic efficiency
of 95 % after 1000 charge-discharge cycles. The assembled electrode showed 140 mV overpotential and 58.3
mV/dec Tafel slope from the HER process.
Journal of Physics and Chemistry of Solids, 2024
Oxide perovskite LaBO 3 was extensively examined using first principles computations with density... more Oxide perovskite LaBO 3 was extensively examined using first principles computations with density functional theory. Various exchange-correlation functionals were applied to investigate several of its physical properties. The compound's stability was validated through energy optimization in both ferromagnetic and non-magnetic phases, revealing that the ferromagnetic phase is more energetically stable. With the optimized lattice parameter, we explored various electronic, mechanical, magnetic, and thermodynamic properties. According to the GGA + U approximation, LaMnO 3 and LaFeO 3 exhibit half-metallic and semiconductor characteristics, respectively. The elastic constants, along with the elastic moduli (Y, B, and G) and Vickers hardness (Hv) number, were calculated to assess the mechanical properties of both compounds. Our simulation confirmed the ductile nature of the material by analyzing the Cauchy pressure, Poisson's ratio, and Pugh ratio. Additionally, thermodynamic parameters, including thermal expansion, specific heat capacity, and Debye temperature, were computed using the quasi-harmonic Debye model. The study's findings suggest that these materials are suitable for thermospintronic devices.
Physica B: Physics of Condensed Matter, 2024
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Journal of Inorganic and Organometallic Polymers and Materials, 2024
Advancements in metal-organic frameworks MIL-101(Cr) and melaminium bis (hydrogenoxalate) (MOX) a... more Advancements in metal-organic frameworks MIL-101(Cr) and melaminium bis (hydrogenoxalate) (MOX) are attracting attention for their potential applications and electrochemical performance. They thoroughly examine the domains of electrochemical water splitting and hybrid energy storage. This work aims to investigate the electrochemical properties of MIL-101(Cr), MOX, and their composites MIL-101(Cr)/MOX for the hydrogen evolution reaction (HER) in electrochemical water splitting and potential for integration into hybrid energy storage devices. MIL-101(Cr) nanocomposite exhibits well-distributed and stable MOX nanoparticles due to the formation of tiny channels and strong chemical bonds. The MIL-101(Cr)/MOX composite electrode demonstrated remarkable hydrogen evaluation reaction (HER) activity, exhibiting a low overpotential of 130 mV and a high Tafel slope of 33.34 mV/dec. These results suggest that the MIL-101(Cr)/MOX material is a promising candidate for efficient and cost-effective HER electrocatalysis. This electrode was then used to fabricate a hybrid supercapattery device with activated carbon (AC) for energy storage. In this study, a fabricated novel hybrid energy storage device achieves an impressive combination of high energy density (88 Wh/kg) and exceptional power density (1240 W/kg), surpassing conventional supercapacitors. In addition, the theoretical approach was employed to offer more information regarding the experimental results. This study reveals a breakthrough in electrode design. The remarkable reactivity paves the way for substantial advancements in energy storage and electrochemical water-splitting technologies.
Journal of Interdisciplinary Mathematics, 2024
We examine the fractional complex scalar field within a limited system and apply the Hamilton-Jac... more We examine the fractional complex scalar field within a limited system and apply the Hamilton-Jacobi method to it. As a result, we obtain the simplified stage space Hamiltonian density excluding needing additional gauge fixing constraints or conformable fractional Lagrange multipliers. We also explore the quantization of this system. Alternatively, we can derive the path integral for these systems by integrating over the canonical phase space coordinates φ, A , which eliminates the need for any gauge fixing constraints. On another note, our motivation to investigate the parameterization of conformable fractional time stems from the drawbacks of the conventional Hamiltonian approach in classical fields. Although the Lagrangian formulation maintains relativistic covariance, the unique role of time prevents the construction of a Hamiltonian formulation that treats x, y, z, and time symmetrically.
This paper presents an analysis of the Hamiltonian formulation for continuous systems with second... more This paper presents an analysis of the Hamiltonian formulation for continuous systems with second-order derivatives derived from Dirac's theory. This approach offers a unique perspective on the equations of motion compared to the traditional Euler-Lagrange formulation. Focusing on Podolsky's generalized electrodynamics, the Hamiltonian and corresponding equations of motion are derived. The findings demonstrate that both Hamiltonian and Euler-Lagrange formulations yield equivalent results. This study highlights the Hamiltonian approach as a valuable alternative for understanding the dynamics of second-order systems, validated through a specific application within generalized electrodynamics. The novelty of the research lies in developing advanced theoretical models through Hamiltonian formalism for continuous systems with second-order derivatives. The research employs an alternative method to the Euler-Lagrange formulas by applying Dirac's theory to study the generalized Podolsky electrodynamics, contributing to a better understanding of complex continuous systems.
Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and ... more Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and edgefunctionalized h-BNQDs (EFHBNQDs) as hole transport materials (HTMs) was explored in perovskite solar cells (PVSCs). The performance, hole mobility (HM), hole reorganization energy (λ h), exciton binding energy (E b), light harvesting efficiency (LHE) and solubility of these HTMs were investigated to determine their suitability. Based on the results, in contrast with Spiro-OMeTAD that is commonly used as an HTM in PVSCs, these HTMs had a greater HM. Also, their fill factor and open circuit voltage were computed to be suitable, similar to those of MAPbI 3-based PVSCs. Thanks to their high performance, small λ h and high solubility, H-BNQD-SCH 3 were considered to be the most ideal HTMs.
Journal of Photochemistry & Photobiology, A: Chemistry, 0
Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and ... more Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and edge-
functionalized h-BNQDs (EFHBNQDs) as hole transport materials (HTMs) was explored in perovskite solar cells
(PVSCs). The performance, hole mobility (HM), hole reorganization energy (λ
h
), exciton binding energy (E
b
),
light harvesting efficiency (LHE) and solubility of these HTMs were investigated to determine their suitability.
Based on the results, in contrast with Spiro-OMeTAD that is commonly used as an HTM in PVSCs, these HTMs
had a greater HM. Also, their fill factor and open circuit voltage were computed to be suitable, similar to those of
MAPbI
3
-based PVSCs. Thanks to their high performance, small λ
h
and high solubility, H-BNQD-SCH3
were con-
sidered to be the most ideal HTMs.
Journal of Interdisciplinary Mathematics, Dec 31, 2022
A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was cond... more A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was conducted, and it was demonstrated that both methods are equivalent. Dirac's and Euler's techniques were employed to handle the Hamiltonian approach. Additionally, a novel fractional Hamilton formulation was developed for the Maxwell field using fractional derivatives. This formulation yielded a fractional Riemann-Liouville derivative operator and a fractional Hamilton function in terms of the variables
Double perovskites, which have remarkable performance, great stability, environmental friendlines... more Double perovskites, which have remarkable performance, great stability, environmental friendliness, and are Pb-
free, are emerging materials for solar cells and thermoelectric generators. Herein, we present density functional
theory (DFT) calculations on novel metal Pb-free double halide perovskites, Rb2YCuX6 (X = Cl, F), aiming to
explore their potential for renewable energy applications. The compounds’ negative formation energy confirms
their thermodynamic stability, the Goldsmith tolerance factor (tG) provides evidence for their structural stability
in the cubic crystalline form and the stable phonon dispersion spectrum confirm its dynamic stability. We found
that the lattice constant increases noticeably as the halogen anions change (i.e replacing F by Cl). The mechanical
stability of the compounds is validated by the relationships between elastic constants (ECs), namely C11–C12 > 0,
C11 > 0, C11 + 2C12 > 0, and B > 0. Utilizing the TB-mBJ potential, it has been determined that the compound
Rb2YCuCl6 exhibits an indirect bandgap semiconducting nature with a band gap of 2.31 eV. On the other hand,
the compound Rb2YCuF6 demonstrates properties of a direct bandgap semiconductor with a band gap of 2.47 eV.
In order to evaluate their suitability for applications in solar cells and optoelectronic devices, we analyze the
dielectric function (ε(ω)), optical conductivity (σ(ω)), and reflectivity (R(ω)) of the compounds. Moreover, the
thermoelectric performance has been elucidated through the analysis of the power factor (PF) and figure of merit
(ZT). The presence of ultralow lattice thermal conductivity and a significant Seebeck coefficient (S) further
enhance ZT, making these compounds suitable for thermoelectric applications. Our findings provide compre-
hensive insight in exploring the properties of Pb-free Rb2YCuX6 (X = Cl, F) double perovskites. It confirms their
stability, suitable bandgaps, and impressive thermoelectric properties, highlighting their potential for solar cells
and thermoelectric generators as environmentally friendly and sustainable energy solutions.
Context Various toxic gasses are being released into the environment with the increasing industri... more Context Various toxic gasses are being released into the environment with the increasing industrialization. However, detecting these gasses at low concentrations has become one of the main challenges in environmental monitoring and protection. Thus, developing sensors with high performance to detect toxic gasses is of utmost significance. For this purpose, researchers have introduced 2D materials thanks to their unique electronic qualities and large specific surface area. Within this piece of research, a hexagonal boron phosphide monolayer (h-BPML) is employed as the substrate material. The adhesion behavior of ambient nitrogen-containing toxic gasses, i.e., N 2 O, NH 3 , NO 2 , and NO, onto the h-BPML is investigated through DFT computations. The adhesion energy values for gasses NO and NO 2 were calculated to be − 0.509 and − 0.694 eV on the h-BPML, respectively. Meanwhile, the absorbed energy values for gasses NH 3 and N 2 O were found to be − 0.326 and − 0.119 eV, respectively. The recovery time, DOS, workfunction, and Bader charges were computed based on four optimal adhesion structures. After the absorption of NO on the h-BPML, the value of workfunction of a monolayer decreased from 1.54 to 0.47 eV. This amount of decrease was the greatest among the other gasses absorbed. By comparing the investigated parameters, it can be concluded that the h-BPML has a greater tendency to interact with NO gas compared to other gasses, and it can be proposed as a sensor for NO gas. Method Within this piece of research, the sensitivity of the h-BPML to four nitrogenous toxic gasses, namely, N 2 O, NH 3 , NO 2 , and NO, was investigated using the DFT with HSE06 hybrid functional by using GAMESS software. For this purpose, we computed the DOS, workfunction, and the Bader charges for the four adhesion systems with most stability.
Surface Science, 2024
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Halide double perovskites offer a broad compositional space with versatile properties, applicable... more Halide double perovskites offer a broad compositional space with versatile properties, applicable in various fields such as thermoelectric systems, memory devices, light-emitting diodes, sensors, X-ray detectors and beyond outdoor photovoltaics. In this work, we present novel Pb-free double halide perovskites, X 2 CuAsF 6 (X = Na, K), for applications in renewable energy, as investigated through density functional theory calculations. Utilizing the Brich-Murnaghan equation of state alongside the tolerance factor provides conclusive evidence regarding the structural stability of both compounds in their cubic configurations. Both compounds demonstrate semiconducting behavior from the W to L symmetry points, featuring respective band gap values of 0.8 eV and 1.56 eV, indicating an indirect band gap nature. Both compounds display mechanical stability, ductility, resistance to crack deformation, and anisotropy, as determined by their elastic constants. In evaluating their viability for optoelectronic devices, we evaluate the optical characteristics. Our findings could provide comprehensive insights into predicting the fundamental properties of these compounds, potentially paving the way for experimentalists to explore new directions.
The efficiency of lithium-ion batteries (LIBs) depends upon anode materials possessing high capac... more The efficiency of lithium-ion batteries (LIBs) depends upon anode materials possessing high capacity. In present study, we investigate boron carbide cone anode (BCC) for LIBs. The first-principles density functional theory (DFT) method is used to design anode materials based on BCC for application in LIBs. We found that the BCC shows negative Li adsorption energies. Our results also revealed the fast diffusions of Li ion on the BCC with the small energy barrier of 0.34 eV. The storage capacity of BCC system rank among the highest capacity of anodes for LIBs, with value of 785 mAh/g. The low average open-circuit voltage (OCV) value of BCC system indicates that this anode can handle a large operating voltage in LIBs.
Diamond & Related Materials, 2024
The search for novel, non-toxic, and high-performance materials for use in quantum dot solar cell... more The search for novel, non-toxic, and high-performance materials for use in quantum dot solar cells (QDSCs) is ongoing. One key requirement for a successful QDSC is a photosensitizer that can effectively adjust the optical and electrochemical properties of the quantum dots to improve their performance. As such, the development of suitable photosensitizers is critical for the success of QDSC technology. In this study, we investigate the photovoltaic performance of oxygen-doped boron carbide quantum dots (OBC 3 QDs) and sulfur-doped BC 3 QDs (SBC 3 QDs) theoretically using density functional theory (DFT) calculations to understand the impact of doping with S and O atoms on their electronic structure and optical properties. The results demonstrate that doping with S or O atoms can lead to the creation of occupied or unoccupied mid-gap states, which result in a red-shift in their adhesion spectra. Additionally, doping with S atoms leads to an increase in charge transport and an improvement in the photovoltaic performances of the BC 3 QDs, including the electron injection driving forces, fill factor, and opencircuit voltage, while the non-radiative recombination limits the energy conversion efficiency of the SBC 3 QDs. These findings provide valuable insights into the design of photosensitizers and the development of highperformance materials for QDSC technologies.
Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and ... more Within this research, the possibility of using hexagonal boron nitride quantum dots (HBNQDs) and edgefunctionalized h-BNQDs (EFHBNQDs) as hole transport materials (HTMs) was explored in perovskite solar cells (PVSCs). The performance, hole mobility (HM), hole reorganization energy (λ h), exciton binding energy (E b), light harvesting efficiency (LHE) and solubility of these HTMs were investigated to determine their suitability. Based on the results, in contrast with Spiro-OMeTAD that is commonly used as an HTM in PVSCs, these HTMs had a greater HM. Also, their fill factor and open circuit voltage were computed to be suitable, similar to those of MAPbI 3-based PVSCs. Thanks to their high performance, small λ h and high solubility, H-BNQD-SCH 3 were considered to be the most ideal HTMs.
A new-type boron carbide material has been used, as an electrocatalyst for the reduction of CO 2 ... more A new-type boron carbide material has been used, as an electrocatalyst for the reduction of CO 2 to C2 and C1 based on the computational study. Within the current research, DFT was adopted to investigate the BC 3 nanoflake as an electrocatalyst for the reduction of CO 2. The optoelectronic attributes of the BC 3 nanoflake indicated that BC 3 nanoflake had a longer visible-light region and its band gap was 2.25 eV. Based on the spatial distribution of the LUMO and the HOMO, the introduction of boron extended the π network of BC 3 nanoflake, thereby dramatically increasing the photocatalytic efficiency. Additionally, we estimated the Gibbs free energy of each potential CO 2 reaction path onto BC 3 nanoflake. Based on the findings, CO 2 could reduce into CH 4 and CH 3 CH 2 OH with low limiting potentials of −0.41 V and −0.53 V, respectively. The current study can provide useful insights into the application of BC 3 nanoflake as an encouraging photocatalyst for the reduction reaction CO 2 .
A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was cond... more A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was conducted, and it was demonstrated that both methods are equivalent. Dirac's and Euler's techniques were employed to handle the Hamiltonian approach. Additionally, a novel fractional Hamilton formulation was developed for the Maxwell field using fractional derivatives. This formulation yielded a fractional Riemann-Liouville derivative operator and a fractional Hamilton function in terms of the variables
A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was cond... more A comparative analysis of the Hamiltonian and Lagrangian equations for the Maxwell field was conducted, and it was demonstrated that both methods are equivalent. Dirac's and Euler's techniques were employed to handle the Hamiltonian approach. Additionally, a novel fractional Hamilton formulation was developed for the Maxwell field using fractional derivatives. This formulation yielded a fractional Riemann-Liouville derivative operator and a fractional Hamilton function in terms of the variables