Mirza Rubel - Academia.edu (original) (raw)

Papers by Mirza Rubel

Nanomaterials

In the future, when fossil fuels are exhausted, alternative energy sources will be essential for ... more In the future, when fossil fuels are exhausted, alternative energy sources will be essential for everyday needs. Hydrogen-based energy can play a vital role in this aspect. This energy is green, clean, and renewable. Electrochemical hydrogen devices have been used extensively in nuclear power plants to manage hydrogen-based renewable fuel. Doped zirconate materials are commonly used as an electrolyte in these electrochemical devices. These materials have excellent physical stability and high proton transport numbers, which make them suitable for multiple applications. Doping enhances the physical and electronic properties of zirconate materials and makes them ideal for practical applications. This review highlights the applications of zirconate-based proton-conducting materials in electrochemical cells, particularly in tritium monitors, tritium recovery, hydrogen sensors, and hydrogen pump systems. The central section of this review summarizes recent investigations and provides a co...

CsPbI 3 has recently received tremendous attention as a possible absorber of perovskite solar cel... more CsPbI 3 has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI 3-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density functional theory (DFT) study using the Cambridge Serial Total Energy Package (CASTEP) code for the cubic CsPbI 3 absorber to compare and evaluate its structural, electronic, and optical properties. The calculated electronic band gap (E g) using the GGA-PBE approach of CASTEP was 1.483 eV for this CsPbI 3 absorber. Moreover, the computed density of states (DOS) exhibited the dominant contribution from the Pb-5d orbital, and most charge also accumulated for the Pb atom as seen from the electronic charge density map. Fermi surface calculation showed multiband character, and optical properties were computed to investigate the optical response of CsPbI 3. Furthermore, we used IGZO, SnO 2 , WS 2 , CeO 2 , PCBM, TiO 2 , ZnO, and C 60 as the electron transport layers (ETLs), and Cu 2 O, CuSCN, CuSbS 2 , Spiro-MeOTAD, V 2 O 5 , CBTS, CFTS, P3HT, PEDOT: PSS, NiO, CuO, and CuI as the hole transport layers (HTLs) to identify the best HTL/CsPbI 3 /ETL combinations using the SCAPS-1D solar cell simulation software. Among 96 device structures, the best-optimized device structure, ITO/TiO 2 /CsPbI 3 /CBTS/Au was identified, which exhibited an efficiency of 17.9%. The effect of absorber and ETL thickness, series resistance, shunt resistance, and operating temperature was also evaluated for the six best devices along with their corresponding generation rate, recombination rate, capacitance-voltage, current density-voltage, and quantum efficiency characteristics. The obtained results from SCAPS-1D were also compared with wxAMPS simulation software.

There have been significant developments of solid-state-ion conducting energy materials and perov... more There have been significant developments of solid-state-ion conducting energy materials and perovskite-based oxides those exhibit excellent proton conduction at intermediate temperatures. In contrast to high-temperature oxygen ion-conducting oxides or low-temperature proton-conducting polymers, perovskite oxides have obtained distinguished attention because of their diversified structural aspects and potential applications. Highly stable and conductive electrolytes with improved electrochemical and thermochemical properties are in great demand in numerous fields such as portable electronics and transport systems, energy storage, fuel cells, etc. This review focuses on recent development in the proton-conducting performance of BaZrO 3 (BZO) energy materials. This study aims to integrate the fundamentals of proton conducting BZO perovskites in the prospect of the recent development in materials science and computational engineering. Therefore, in the first half of this review, the bas...

Physica C: Superconductivity and its Applications, 2020

Abstract Theoretical investigation of the elastic, electronic, superconducting, and thermal prope... more Abstract Theoretical investigation of the elastic, electronic, superconducting, and thermal properties of newly synthesized cubic perovskite superconductor (Ba0.54K0.46)4Bi4O12 (BKBO) is carried out by generalized gradient approximation (GGA) which is based on density functional theory (DFT). Comparisons are made with two recently discovered Bi-basedAA'3B4O12-typeperovskite superconductors (Na0.25K0.45)Ba3Bi4O12 and (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12 and with available experimental data of (Ba0.54K0.46)4Bi4O12 perovskite. The elastic constants, mechanical stability, machinability index, Poisson's ratio, Cauchy's pressure, elastic anisotropy, Vickers hardness and Peierls stress are all investigated. The electronic band structure, density ofstates, features of Fermi surface and distributions of charge density are studied as well. Hybridization involving Bi-6s and O-2p orbitals (dominant contribution) is observed at EF similar to that seen in the previously published Bi-based perovskite superconductors. Both electron and hole like Fermi surfaces are seen which exhibits multiband nature of the superconductor. The flatness of the Fermi surface promotes transport features in Bi-based perovskite superconductor. The distribution of charge density of BKBO is basically spherical around all ions which essentially reveal the ionic characteristics of the material. The thermal properties, namely, Debye temperature, specific heat capacities and volume thermal expansion coefficient as a function of temperature areanalyzed with the help of quasi-harmonic Debye model. The estimated electron-phonon (e-ph) coupling constant of (Ba0.54K0.46)4Bi4O12 indicates its typical nature of a strongly coupled superconductor similar to the previously studied isostructural perovskites superconductors.

Chinese Journal of Physics, 2017

Abstract First-principles calculations based on the full potential muffin-tin orbitals method (FP... more Abstract First-principles calculations based on the full potential muffin-tin orbitals method (FP-LMTO) within the local density approximation (LDA) and generalized gradient approximation (GGA) used to study the structural, electronic and optical properties of Z n 1 − x M g x Te ternary alloy are presented. The lattice parameter, bulk modulus, energy gap, refractive index, optical dielectric constant and effective masses for Z n 1 − x M g x Te ternary alloy with compositions x = 0, 0.25, 0.5, 0.75, 1 are investigated. The refractive index and optical dielectric constant using specific models are verified. Our calculated results are in good agreement with the available theoretical and experimental data.

ACS Omega

The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical properti... more The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical properties of ferromagnetic AVO 3 (A = Ba, Sr, Ca, and Mg) have been investigated by first-principles calculations within the GGA+U formalism based on density functional theory. The optimized structural parameters are in good agreement with the available experimental results that evaluate the reliability of our calculations. The cell and mechanical stability is discussed using the formation energy and Born stability criteria, respectively. The mechanical behaviors of AVO 3 are discussed on the basis of the results of elastic constants, elastic moduli, Peierls stress, and Vickers hardness. The nature of the ductile− brittle transition of AVO 3 compounds was confirmed by the values of Pugh's ratio, Poisson's ratio, and Cauchy pressure. The electronic band structures, as well as density of states, reveal the half-metallic behavior of BaVO 3 and SrVO 3. However, CaVO 3 and MgVO 3 exhibit spin-gapless and magnetic semiconductor characteristics, respectively. The microscopic origin of the transition from the half-metallic to semiconductor nature of AVO 3 is rationalized using electronic properties. The presence of covalent, ionic, and metallic bonds in AVO 3 compounds is found by the analysis of bonding properties. The single-band nature of half-metallic AVO 3 is seen by observing hole-like Fermi surfaces in this study. Furthermore, the various thermodynamic and optical properties are calculated and analyzed. The refractive index suggests that AVO 3 could be a potential candidate for applications to high-density optical data storage devices.

Angewandte Chemie International Edition, 2014

Perovskite-type structures (ABO 3) have received significant attention because of their crystallo... more Perovskite-type structures (ABO 3) have received significant attention because of their crystallographic aspects and physical properties, but there has been no clear evidence of a superconductor with a double-perovskite-type structure, whose different elements occupy A and/or B sites in ordered ways. In this report, hydrothermal synthesis at 220 8C produced a new superconductor with an A-site-ordered double perovskite structure, (Na 0.25 K 0.45)(Ba 1.00) 3 (Bi 1.00) 4 O 12 , with a maximum T c of about 27 K.

arXiv: Materials Science, 2019

In this paper, we employ CASTEP based on DFT (density functional theory) calculations to investig... more In this paper, we employ CASTEP based on DFT (density functional theory) calculations to investigate various physical properties of BaVO3, SrVO3, CaVO3 and PbVO3. The elastic constants, bulk modulus, Shear modulus, Young's modulus, Pugh's ratio, Poisson's ratio, Vickers hardness, universal anisotropy index and Peierls stress are calculated to rationalize the mechanical behavior of the aforementioned compounds. The study of electronic band structure and density of states (DOS) reveal the strong evidence of metallic behavior for all the perovskites. The analysis of bonding properties exhibits the existence of covalent, ionic and metallic bonds. The optical properties of AVO3 have been carried out and are discussed in this paper as well. The analysis of phonon property implies the dynamical stability of BaVO3 but not for SrVO3, CaVO3 and PbVO3. The values of Debye temperature and minimum thermal conductivity imply that only PbVO3 compound has potential to be used as TBC mat...

arXiv: Materials Science, 2019

Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) double perovskites have ... more Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) double perovskites have been explored based on density functional theory (DFT). The calculated structural parameters fairly agree with the experimental data to confirm their stability. The mechanical stability of these two compounds was clearly observed by the Born stability criteria. To rationalize the mechanical behavior, we investigate elastic constants, bulk, shear and Young's modulus, Pugh's ratio, Poisson's ratio and elastic anisotropy index. The ductility index confirms that both materials are ductile in nature. The electronic band structure of CPTO and CPVO reveals the direct band gap semiconducting in nature and metallic characteristics, respectively. The calculated partial density of states indicates the strong hybridization between Pd 4d and O 2p orbital electrons for CPTO and Pd 4d and V 3d O 2p for CPVO. The study of electronic charge density map confirms the coexistence of covalent, io...

In this article, we demonstrate the synthesis and various characterizations of silicovanadate gla... more In this article, we demonstrate the synthesis and various characterizations of silicovanadate glasses of xSiO2 (100-x)V2O5 for x = (10-50) mol%, glasses which are prepared by the melt quenching method. FTIR spectra analysis confirms dominant chemical bonds among silicon, vanadium, and oxygen elements as expected. The assigned chemical bonds are Si-O-Si, O-Si-O, V-O-V, V=O, Si-O-V, O-H from FTIR spectra. The IR spectra of all glass specimens were baseline corrected and deconvoluted to distinct peaks of chemical bonds in overlapped Gaussians with employing computer program. The chemical bond's position shifted and affected due to the addition of vanadium pentaoxide by the heat treatment process. The X-ray diffractions (XRD) patterns of glass samples exhibit partial crystalline nature for 10S90V and 50S50V that is influenced by high-temperature application. The differential thermal analysis (DTA) of base and heat-treated specimen determines the glass transition (Tg), crystallizatio...

Inorganic chemistry, 2019

A new superconducting double perovskite was successfully synthesized by a low-temperature hydroth... more A new superconducting double perovskite was successfully synthesized by a low-temperature hydrothermal reaction at 240 °C. The crystal structure refinement of this double perovskite was done by single-crystal X-ray diffraction, and it had a cubic unit cell of a = 8.5207(2) Å with space group Im3̅m (No. 229). This superconducting double-perovskite chemical composition was estimated by electron probe microanalysis and was similar to the refined data. The superconducting transition temperature of the double perovskite was ∼30 K; the electrical resistivity began to fall at ∼25 K, and zero resistivity occurred below 7 K. Moreover, temperature-dependent resistivity under various magnetic fields and isothermal magnetization measurements ensured the nature of a type II superconductor for the sample. Finally, the metallic nature of the material was investigated by a first-principles study.

Nanomaterials

In the future, when fossil fuels are exhausted, alternative energy sources will be essential for ... more In the future, when fossil fuels are exhausted, alternative energy sources will be essential for everyday needs. Hydrogen-based energy can play a vital role in this aspect. This energy is green, clean, and renewable. Electrochemical hydrogen devices have been used extensively in nuclear power plants to manage hydrogen-based renewable fuel. Doped zirconate materials are commonly used as an electrolyte in these electrochemical devices. These materials have excellent physical stability and high proton transport numbers, which make them suitable for multiple applications. Doping enhances the physical and electronic properties of zirconate materials and makes them ideal for practical applications. This review highlights the applications of zirconate-based proton-conducting materials in electrochemical cells, particularly in tritium monitors, tritium recovery, hydrogen sensors, and hydrogen pump systems. The central section of this review summarizes recent investigations and provides a co...

CsPbI 3 has recently received tremendous attention as a possible absorber of perovskite solar cel... more CsPbI 3 has recently received tremendous attention as a possible absorber of perovskite solar cells (PSCs). However, CsPbI 3-based PSCs have yet to achieve the high performance of the hybrid PSCs. In this work, we performed a density functional theory (DFT) study using the Cambridge Serial Total Energy Package (CASTEP) code for the cubic CsPbI 3 absorber to compare and evaluate its structural, electronic, and optical properties. The calculated electronic band gap (E g) using the GGA-PBE approach of CASTEP was 1.483 eV for this CsPbI 3 absorber. Moreover, the computed density of states (DOS) exhibited the dominant contribution from the Pb-5d orbital, and most charge also accumulated for the Pb atom as seen from the electronic charge density map. Fermi surface calculation showed multiband character, and optical properties were computed to investigate the optical response of CsPbI 3. Furthermore, we used IGZO, SnO 2 , WS 2 , CeO 2 , PCBM, TiO 2 , ZnO, and C 60 as the electron transport layers (ETLs), and Cu 2 O, CuSCN, CuSbS 2 , Spiro-MeOTAD, V 2 O 5 , CBTS, CFTS, P3HT, PEDOT: PSS, NiO, CuO, and CuI as the hole transport layers (HTLs) to identify the best HTL/CsPbI 3 /ETL combinations using the SCAPS-1D solar cell simulation software. Among 96 device structures, the best-optimized device structure, ITO/TiO 2 /CsPbI 3 /CBTS/Au was identified, which exhibited an efficiency of 17.9%. The effect of absorber and ETL thickness, series resistance, shunt resistance, and operating temperature was also evaluated for the six best devices along with their corresponding generation rate, recombination rate, capacitance-voltage, current density-voltage, and quantum efficiency characteristics. The obtained results from SCAPS-1D were also compared with wxAMPS simulation software.

There have been significant developments of solid-state-ion conducting energy materials and perov... more There have been significant developments of solid-state-ion conducting energy materials and perovskite-based oxides those exhibit excellent proton conduction at intermediate temperatures. In contrast to high-temperature oxygen ion-conducting oxides or low-temperature proton-conducting polymers, perovskite oxides have obtained distinguished attention because of their diversified structural aspects and potential applications. Highly stable and conductive electrolytes with improved electrochemical and thermochemical properties are in great demand in numerous fields such as portable electronics and transport systems, energy storage, fuel cells, etc. This review focuses on recent development in the proton-conducting performance of BaZrO 3 (BZO) energy materials. This study aims to integrate the fundamentals of proton conducting BZO perovskites in the prospect of the recent development in materials science and computational engineering. Therefore, in the first half of this review, the bas...

Physica C: Superconductivity and its Applications, 2020

Abstract Theoretical investigation of the elastic, electronic, superconducting, and thermal prope... more Abstract Theoretical investigation of the elastic, electronic, superconducting, and thermal properties of newly synthesized cubic perovskite superconductor (Ba0.54K0.46)4Bi4O12 (BKBO) is carried out by generalized gradient approximation (GGA) which is based on density functional theory (DFT). Comparisons are made with two recently discovered Bi-basedAA'3B4O12-typeperovskite superconductors (Na0.25K0.45)Ba3Bi4O12 and (K1.00)(Ba1.00)3(Bi0.89Na0.11)4O12 and with available experimental data of (Ba0.54K0.46)4Bi4O12 perovskite. The elastic constants, mechanical stability, machinability index, Poisson's ratio, Cauchy's pressure, elastic anisotropy, Vickers hardness and Peierls stress are all investigated. The electronic band structure, density ofstates, features of Fermi surface and distributions of charge density are studied as well. Hybridization involving Bi-6s and O-2p orbitals (dominant contribution) is observed at EF similar to that seen in the previously published Bi-based perovskite superconductors. Both electron and hole like Fermi surfaces are seen which exhibits multiband nature of the superconductor. The flatness of the Fermi surface promotes transport features in Bi-based perovskite superconductor. The distribution of charge density of BKBO is basically spherical around all ions which essentially reveal the ionic characteristics of the material. The thermal properties, namely, Debye temperature, specific heat capacities and volume thermal expansion coefficient as a function of temperature areanalyzed with the help of quasi-harmonic Debye model. The estimated electron-phonon (e-ph) coupling constant of (Ba0.54K0.46)4Bi4O12 indicates its typical nature of a strongly coupled superconductor similar to the previously studied isostructural perovskites superconductors.

Chinese Journal of Physics, 2017

Abstract First-principles calculations based on the full potential muffin-tin orbitals method (FP... more Abstract First-principles calculations based on the full potential muffin-tin orbitals method (FP-LMTO) within the local density approximation (LDA) and generalized gradient approximation (GGA) used to study the structural, electronic and optical properties of Z n 1 − x M g x Te ternary alloy are presented. The lattice parameter, bulk modulus, energy gap, refractive index, optical dielectric constant and effective masses for Z n 1 − x M g x Te ternary alloy with compositions x = 0, 0.25, 0.5, 0.75, 1 are investigated. The refractive index and optical dielectric constant using specific models are verified. Our calculated results are in good agreement with the available theoretical and experimental data.

ACS Omega

The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical properti... more The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical properties of ferromagnetic AVO 3 (A = Ba, Sr, Ca, and Mg) have been investigated by first-principles calculations within the GGA+U formalism based on density functional theory. The optimized structural parameters are in good agreement with the available experimental results that evaluate the reliability of our calculations. The cell and mechanical stability is discussed using the formation energy and Born stability criteria, respectively. The mechanical behaviors of AVO 3 are discussed on the basis of the results of elastic constants, elastic moduli, Peierls stress, and Vickers hardness. The nature of the ductile− brittle transition of AVO 3 compounds was confirmed by the values of Pugh's ratio, Poisson's ratio, and Cauchy pressure. The electronic band structures, as well as density of states, reveal the half-metallic behavior of BaVO 3 and SrVO 3. However, CaVO 3 and MgVO 3 exhibit spin-gapless and magnetic semiconductor characteristics, respectively. The microscopic origin of the transition from the half-metallic to semiconductor nature of AVO 3 is rationalized using electronic properties. The presence of covalent, ionic, and metallic bonds in AVO 3 compounds is found by the analysis of bonding properties. The single-band nature of half-metallic AVO 3 is seen by observing hole-like Fermi surfaces in this study. Furthermore, the various thermodynamic and optical properties are calculated and analyzed. The refractive index suggests that AVO 3 could be a potential candidate for applications to high-density optical data storage devices.

Angewandte Chemie International Edition, 2014

Perovskite-type structures (ABO 3) have received significant attention because of their crystallo... more Perovskite-type structures (ABO 3) have received significant attention because of their crystallographic aspects and physical properties, but there has been no clear evidence of a superconductor with a double-perovskite-type structure, whose different elements occupy A and/or B sites in ordered ways. In this report, hydrothermal synthesis at 220 8C produced a new superconductor with an A-site-ordered double perovskite structure, (Na 0.25 K 0.45)(Ba 1.00) 3 (Bi 1.00) 4 O 12 , with a maximum T c of about 27 K.

arXiv: Materials Science, 2019

In this paper, we employ CASTEP based on DFT (density functional theory) calculations to investig... more In this paper, we employ CASTEP based on DFT (density functional theory) calculations to investigate various physical properties of BaVO3, SrVO3, CaVO3 and PbVO3. The elastic constants, bulk modulus, Shear modulus, Young's modulus, Pugh's ratio, Poisson's ratio, Vickers hardness, universal anisotropy index and Peierls stress are calculated to rationalize the mechanical behavior of the aforementioned compounds. The study of electronic band structure and density of states (DOS) reveal the strong evidence of metallic behavior for all the perovskites. The analysis of bonding properties exhibits the existence of covalent, ionic and metallic bonds. The optical properties of AVO3 have been carried out and are discussed in this paper as well. The analysis of phonon property implies the dynamical stability of BaVO3 but not for SrVO3, CaVO3 and PbVO3. The values of Debye temperature and minimum thermal conductivity imply that only PbVO3 compound has potential to be used as TBC mat...

arXiv: Materials Science, 2019

Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) double perovskites have ... more Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) double perovskites have been explored based on density functional theory (DFT). The calculated structural parameters fairly agree with the experimental data to confirm their stability. The mechanical stability of these two compounds was clearly observed by the Born stability criteria. To rationalize the mechanical behavior, we investigate elastic constants, bulk, shear and Young's modulus, Pugh's ratio, Poisson's ratio and elastic anisotropy index. The ductility index confirms that both materials are ductile in nature. The electronic band structure of CPTO and CPVO reveals the direct band gap semiconducting in nature and metallic characteristics, respectively. The calculated partial density of states indicates the strong hybridization between Pd 4d and O 2p orbital electrons for CPTO and Pd 4d and V 3d O 2p for CPVO. The study of electronic charge density map confirms the coexistence of covalent, io...

In this article, we demonstrate the synthesis and various characterizations of silicovanadate gla... more In this article, we demonstrate the synthesis and various characterizations of silicovanadate glasses of xSiO2 (100-x)V2O5 for x = (10-50) mol%, glasses which are prepared by the melt quenching method. FTIR spectra analysis confirms dominant chemical bonds among silicon, vanadium, and oxygen elements as expected. The assigned chemical bonds are Si-O-Si, O-Si-O, V-O-V, V=O, Si-O-V, O-H from FTIR spectra. The IR spectra of all glass specimens were baseline corrected and deconvoluted to distinct peaks of chemical bonds in overlapped Gaussians with employing computer program. The chemical bond's position shifted and affected due to the addition of vanadium pentaoxide by the heat treatment process. The X-ray diffractions (XRD) patterns of glass samples exhibit partial crystalline nature for 10S90V and 50S50V that is influenced by high-temperature application. The differential thermal analysis (DTA) of base and heat-treated specimen determines the glass transition (Tg), crystallizatio...

Inorganic chemistry, 2019

A new superconducting double perovskite was successfully synthesized by a low-temperature hydroth... more A new superconducting double perovskite was successfully synthesized by a low-temperature hydrothermal reaction at 240 °C. The crystal structure refinement of this double perovskite was done by single-crystal X-ray diffraction, and it had a cubic unit cell of a = 8.5207(2) Å with space group Im3̅m (No. 229). This superconducting double-perovskite chemical composition was estimated by electron probe microanalysis and was similar to the refined data. The superconducting transition temperature of the double perovskite was ∼30 K; the electrical resistivity began to fall at ∼25 K, and zero resistivity occurred below 7 K. Moreover, temperature-dependent resistivity under various magnetic fields and isothermal magnetization measurements ensured the nature of a type II superconductor for the sample. Finally, the metallic nature of the material was investigated by a first-principles study.