Masoumeh Davoudiniya - Academia.edu (original) (raw)
Papers by Masoumeh Davoudiniya
Physical Chemistry Chemical Physics, 2018
Tuning of the electronic phase of Bernal bilayer black phosphorus was investigated using a charge... more Tuning of the electronic phase of Bernal bilayer black phosphorus was investigated using a charged impurity and an electric field beyond the continuum approximation: the Green's function technique.
Chemical Physics Letters, Sep 1, 2019
Anisotropic electro-optical properties of monolayer black phosphorus in the presence electric fie... more Anisotropic electro-optical properties of monolayer black phosphorus in the presence electric field effects are investigated. • For the frequencies beneath the band gap, the refraction (absorption) along the armchair direction of phosphorene is smaller (larger) than the zigzag direction. • For the frequencies above the band gap, the dynamical dielectric function decreases with the electric field independent of the direction.
Solid State Communications, Mar 1, 2018
In this work, we show that the magnetic phase transition in both semiconducting and metallic armc... more In this work, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons would be observed in the presence of electronic dopant. However, the mutual interactions between electrons are also considered based on theoretically tight-binding and Hubbard model calculations considering nearest neighbors within the framework of Green's function technique. This work showed that charge concentration of dopant in such system depending on the weak and strong mutual repulsions plays a crucial role in determining the magnetic phase. It follows from the obtained results that the ground state turns paramagnetic in a range of carrier concentrations by neglecting the electronic correlations. The inclusion of a Coulombic repulsion between electrons stops the phase transition and system remains in its ground state antiferromagnetic phase. Furthermore, we concluded that magnetic phases are insensitive to the electron-electron interaction at all weak and strong concentrations of dopant. In addition, this paper provides a controllable gap engineering by doping and inclusion of electron-electron repulsions for further studies on such system as a new potential nanomaterial for magnetic graphene nanoribbon-based applications.
Physical Chemistry Chemical Physics, 2021
Tuning physical properties of nanoribbons is growing for real applications. We here focus on mag-... more Tuning physical properties of nanoribbons is growing for real applications. We here focus on mag- netic and electronic effects to contribute to this matter. We particularly investigate the effects of...
Physical Chemistry Chemical Physics, 2021
The electronic transport properties of β12-BNRs are investigated in the presence of the external ... more The electronic transport properties of β12-BNRs are investigated in the presence of the external electric field and strain by considering the effects of the substrate with zigzag and armchair edges.
Superlattices and Microstructures, 2018
With the help of the simple tight-binding Hamiltonian and Green's function technique, we study ho... more With the help of the simple tight-binding Hamiltonian and Green's function technique, we study how intraband and interband plasmon modes of both semiconducting and metallic armchair graphene nanoribbons are influenced by the width, chemical doping, and incident momentum direction. In particular, we investigate the behavior of the frequency-dependent susceptibility when the system is exposed to photons or electrons. Injecting electrons by doping creates a new collective mode due to new states between the valence and conduction bands corresponding to intraband transition for which the effect of ribbon width on these transitions in the semiconducting case is much more sensitive than metallic ones. Furthermore, some critical chemical potential and momentum values for both intraband and interband modes lead to different behaviors for resonant peaks. Another remarkable point is the high sensitivity of intraband plasmons to the direction of incident momentum. In particular, the susceptibility of doped nanoribbons vanishes at perpendicular directions, i.e., the intraband plasmons disappear.
Physical Chemistry Chemical Physics, 2019
In this paper, we have concentrated on the orbital and hybridization effects induced by applied t... more In this paper, we have concentrated on the orbital and hybridization effects induced by applied triaxial strain on the interband optical conductivity (IOC) of phosphorene using a two-band Hamiltonian model, linear response theory and the Kubo formula.
Physical Chemistry Chemical Physics, 2019
We theoretically address the perpendicular magnetic field effects on the orbital electronic phase... more We theoretically address the perpendicular magnetic field effects on the orbital electronic phase of Bernal bilayer graphene and hexagonal boron-nitride (h-BN).
Journal of Applied Physics, Aug 8, 2019
In the present paper, we theoretically address and predict the magnetic properties of monolayer p... more In the present paper, we theoretically address and predict the magnetic properties of monolayer phosphorene under different triaxial strains. For this purpose, we use the tight-binding Hamiltonian model and the Harrison rule aiming at studying the strain-induced phosphorene structure. Our findings indicate how the electronic phase transition is related to the magnetic phase transition in phosphorene. The details of this connection are extracted from the bandgap-dependent Neel temperature of the antiferromagnetic ground state phase as well as the state degeneracy-dependent Pauli spin paramagnetic susceptibility. We found that phosphorene keeps its semiconductor nature for the uniform and nonuniform triaxial strains (both compressive and tensile strains), resulting in no magnetic phase transition, whereas the inplane uniform triaxial strains lead to a semiconductor-to-semimetal and consequently an antiferromagnetic-to-ferromagnetic phase transition on average. Furthermore, we show that the armchair edge possesses the most contribution to the electronic and magnetic phases of monolayer phosphorene. These results provide useful information for future experimental research studies in both optoelectronic and spintronic applications.
Physical Chemistry Chemical Physics, 2021
The electronic transport properties of β12-BNRs are investigated in the presence of the external ... more The electronic transport properties of β12-BNRs are investigated in the presence of the external electric field and strain by considering the effects of the substrate with zigzag and armchair edges.
![Research paper thumbnail of Erratum: “Real-space exciton distribution in strained-siligraphene g-SiC7” [J. Appl. Phys. 126(6), 063104 (2019)]](https://attachments.academia-assets.com/110384730/thumbnails/1.jpg)
](Journal of Applied Physics, 2019
Journal of Applied Physics, 2019
Siligraphene belonging to the family of two-dimensional (2D) materials has great potential in opt... more Siligraphene belonging to the family of two-dimensional (2D) materials has great potential in optoelectronics due to its considerable excitonic effects. In this study, the strain effects on the electronic structure and the real-space exciton wave functions of g-SiC7 are investigated using the first-principles calculations based on the ab initio many-body perturbation theory. Alongside the increase (decrease) of the bandgap with compressive (tensile) strain, our results show that the exciton in the siligraphene monolayer under in-plane biaxial compressive strains is much more localized than that in the case of tensile one, leading to the higher and lower exciton binding energies, respectively. Moreover, the π↦π and π↦σ exciton state transition emerges when applying the compressive and tensile strains, respectively. Overall, our study reveals that a desirable way to dissociate the electron-hole coupling and to reduce the electron-hole recombination process is applying “in-plane biaxia...
Journal of Applied Physics, 2019
In the present paper, we theoretically address and predict the magnetic properties of monolayer p... more In the present paper, we theoretically address and predict the magnetic properties of monolayer phosphorene under different triaxial strains. For this purpose, we use the tight-binding Hamiltonian model and the Harrison rule aiming at studying the strain-induced phosphorene structure. Our findings indicate how the electronic phase transition is related to the magnetic phase transition in phosphorene. The details of this connection are extracted from the bandgap-dependent Neel temperature of the antiferromagnetic ground state phase as well as the state degeneracy-dependent Pauli spin paramagnetic susceptibility. We found that phosphorene keeps its semiconductor nature for the uniform and nonuniform triaxial strains (both compressive and tensile strains), resulting in no magnetic phase transition, whereas the in-plane uniform triaxial strains lead to a semiconductor-to-semimetal and consequently an antiferromagnetic-to-ferromagnetic phase transition on average. Furthermore, we show th...
Chemical Physics Letters, 2019
Anisotropic electro-optical properties of monolayer black phosphorus in the presence electric fie... more Anisotropic electro-optical properties of monolayer black phosphorus in the presence electric field effects are investigated. • For the frequencies beneath the band gap, the refraction (absorption) along the armchair direction of phosphorene is smaller (larger) than the zigzag direction. • For the frequencies above the band gap, the dynamical dielectric function decreases with the electric field independent of the direction.
Physical Chemistry Chemical Physics, 2019
In this paper, we have concentrated on the orbital and hybridization effects induced by applied t... more In this paper, we have concentrated on the orbital and hybridization effects induced by applied triaxial strain on the interband optical conductivity (IOC) of phosphorene using a two-band Hamiltonian model, linear response theory and the Kubo formula.
RSC Advances, 2019
This paper is devoted to a detailed analysis of strain effects on the optical activity of phospho... more This paper is devoted to a detailed analysis of strain effects on the optical activity of phosphorene ranging from low-optical-field to high-optical-field.
Journal of Applied Physics, 2019
In the present paper, we theoretically study the impacts of “dilute” charged impurity, perpendicu... more In the present paper, we theoretically study the impacts of “dilute” charged impurity, perpendicular electric field, and the Zeeman magnetic field on the magnetic phase of Bernal bilayer phosphorene (BLP) along both armchair (AC) and zigzag (ZZ) directions. In so doing, we use the tight-binding Hamiltonian model, the Born approximation, and the Green's function approach. Overall, originating from the inherent anisotropic property of phosphorene, we found that the value of susceptibility along the ZZ direction is larger than the AC direction. Also, dilute charged impurity infected BLP suffers from an antiferromagnetic–paramagnetic–ferromagnetic magnetic phase transition depending on the impurity concentration, whereas the susceptibility increases with impurity scattering potential and converges at strong enough potentials. In addition, our results show that applying a perpendicular electric field leads to an antiferromagnetic–paramagnetic–ferromagnetic transition as well. On the ...
Chemical Physics, 2019
In the present paper, we study the impacts of possible uni-, bi-, and tri-axial strains on the el... more In the present paper, we study the impacts of possible uni-, bi-, and tri-axial strains on the electronic band gap of phosphorene using the density of states (DOS) quantity through the Harrison relation. To reach this goal, we use a tight-binding Hamiltonian model and the Green's function method. The findings report that the electronic phase of phosphorene can be adjustable in the presence of strain. The band gap increases (decreases) when applying the tensile uniaxial strains along the {x, y} (z) direction, while it decreases (increases) when the compressive uniaxial ones are applied. Interestingly, due to the inherent highly anisotropic structure of phosphorene, there is a semiconductor-to-metal phase transition along the z direction as the tensile strain is increased. Furthermore, we found that among all possible configurations for uniform biaxial strains, a flat band emerges at ε x = ε y = −15%, which is a quite new outcome. In addition, phosphorene supports different phase transitions when the triaxial strains are applied, introducing new electro-optical features. Hence, these findings can provide insights into the future experimental research and improve the applications of phosphorene in the real industry such as field-effect transistors.
Journal of Magnetism and Magnetic Materials, 2018
Based on theoretically tight-binding calculations considering nearest neighbors and Green's funct... more Based on theoretically tight-binding calculations considering nearest neighbors and Green's function technique, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons with width ranging from 9.83Å to 69.3Å would be observed in the presence of injecting electrons by doping. This transition is explained by the temperature-dependent static charge susceptibility through calculation of the correlation function of charge density operators. This work showed that charge concentration of dopants in such system plays a crucial role in determining the magnetic phase. A variety of multicritical points such as transition temperatures and maximum susceptibility are compared in undoped and doped cases. Our findings show that there exist two different transition temperatures and maximum susceptibility depending on the ribbon width in doped structures. Another remarkable point refers to the invalidity (validity) of the Fermi liquid theory in nanoribbonsbased systems at weak (strong) concentration of dopants. The obtained interesting results of magnetic phase transition in such system create a new potential for magnetic graphene nanoribbon-based devices.
Solid State Communications, 2018
In this work, we show that the magnetic phase transition in both semiconducting and metallic armc... more In this work, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons would be observed in the presence of electronic dopant. However, the mutual interactions between electrons are also considered based on theoretically tight-binding and Hubbard model calculations considering nearest neighbors within the framework of Green's function technique. This work showed that charge concentration of dopant in such system depending on the weak and strong mutual repulsions plays a crucial role in determining the magnetic phase. It follows from the obtained results that the ground state turns paramagnetic in a range of carrier concentrations by neglecting the electronic correlations. The inclusion of a Coulombic repulsion between electrons stops the phase transition and system remains in its ground state antiferromagnetic phase. Furthermore, we concluded that magnetic phases are insensitive to the electron-electron interaction at all weak and strong concentrations of dopant. In addition, this paper provides a controllable gap engineering by doping and inclusion of electron-electron repulsions for further studies on such system as a new potential nanomaterial for magnetic graphene nanoribbon-based applications.
Physical Chemistry Chemical Physics, 2018
Tuning of the electronic phase of Bernal bilayer black phosphorus was investigated using a charge... more Tuning of the electronic phase of Bernal bilayer black phosphorus was investigated using a charged impurity and an electric field beyond the continuum approximation: the Green's function technique.
Chemical Physics Letters, Sep 1, 2019
Anisotropic electro-optical properties of monolayer black phosphorus in the presence electric fie... more Anisotropic electro-optical properties of monolayer black phosphorus in the presence electric field effects are investigated. • For the frequencies beneath the band gap, the refraction (absorption) along the armchair direction of phosphorene is smaller (larger) than the zigzag direction. • For the frequencies above the band gap, the dynamical dielectric function decreases with the electric field independent of the direction.
Solid State Communications, Mar 1, 2018
In this work, we show that the magnetic phase transition in both semiconducting and metallic armc... more In this work, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons would be observed in the presence of electronic dopant. However, the mutual interactions between electrons are also considered based on theoretically tight-binding and Hubbard model calculations considering nearest neighbors within the framework of Green's function technique. This work showed that charge concentration of dopant in such system depending on the weak and strong mutual repulsions plays a crucial role in determining the magnetic phase. It follows from the obtained results that the ground state turns paramagnetic in a range of carrier concentrations by neglecting the electronic correlations. The inclusion of a Coulombic repulsion between electrons stops the phase transition and system remains in its ground state antiferromagnetic phase. Furthermore, we concluded that magnetic phases are insensitive to the electron-electron interaction at all weak and strong concentrations of dopant. In addition, this paper provides a controllable gap engineering by doping and inclusion of electron-electron repulsions for further studies on such system as a new potential nanomaterial for magnetic graphene nanoribbon-based applications.
Physical Chemistry Chemical Physics, 2021
Tuning physical properties of nanoribbons is growing for real applications. We here focus on mag-... more Tuning physical properties of nanoribbons is growing for real applications. We here focus on mag- netic and electronic effects to contribute to this matter. We particularly investigate the effects of...
Physical Chemistry Chemical Physics, 2021
The electronic transport properties of β12-BNRs are investigated in the presence of the external ... more The electronic transport properties of β12-BNRs are investigated in the presence of the external electric field and strain by considering the effects of the substrate with zigzag and armchair edges.
Superlattices and Microstructures, 2018
With the help of the simple tight-binding Hamiltonian and Green's function technique, we study ho... more With the help of the simple tight-binding Hamiltonian and Green's function technique, we study how intraband and interband plasmon modes of both semiconducting and metallic armchair graphene nanoribbons are influenced by the width, chemical doping, and incident momentum direction. In particular, we investigate the behavior of the frequency-dependent susceptibility when the system is exposed to photons or electrons. Injecting electrons by doping creates a new collective mode due to new states between the valence and conduction bands corresponding to intraband transition for which the effect of ribbon width on these transitions in the semiconducting case is much more sensitive than metallic ones. Furthermore, some critical chemical potential and momentum values for both intraband and interband modes lead to different behaviors for resonant peaks. Another remarkable point is the high sensitivity of intraband plasmons to the direction of incident momentum. In particular, the susceptibility of doped nanoribbons vanishes at perpendicular directions, i.e., the intraband plasmons disappear.
Physical Chemistry Chemical Physics, 2019
In this paper, we have concentrated on the orbital and hybridization effects induced by applied t... more In this paper, we have concentrated on the orbital and hybridization effects induced by applied triaxial strain on the interband optical conductivity (IOC) of phosphorene using a two-band Hamiltonian model, linear response theory and the Kubo formula.
Physical Chemistry Chemical Physics, 2019
We theoretically address the perpendicular magnetic field effects on the orbital electronic phase... more We theoretically address the perpendicular magnetic field effects on the orbital electronic phase of Bernal bilayer graphene and hexagonal boron-nitride (h-BN).
Journal of Applied Physics, Aug 8, 2019
In the present paper, we theoretically address and predict the magnetic properties of monolayer p... more In the present paper, we theoretically address and predict the magnetic properties of monolayer phosphorene under different triaxial strains. For this purpose, we use the tight-binding Hamiltonian model and the Harrison rule aiming at studying the strain-induced phosphorene structure. Our findings indicate how the electronic phase transition is related to the magnetic phase transition in phosphorene. The details of this connection are extracted from the bandgap-dependent Neel temperature of the antiferromagnetic ground state phase as well as the state degeneracy-dependent Pauli spin paramagnetic susceptibility. We found that phosphorene keeps its semiconductor nature for the uniform and nonuniform triaxial strains (both compressive and tensile strains), resulting in no magnetic phase transition, whereas the inplane uniform triaxial strains lead to a semiconductor-to-semimetal and consequently an antiferromagnetic-to-ferromagnetic phase transition on average. Furthermore, we show that the armchair edge possesses the most contribution to the electronic and magnetic phases of monolayer phosphorene. These results provide useful information for future experimental research studies in both optoelectronic and spintronic applications.
Physical Chemistry Chemical Physics, 2021
The electronic transport properties of β12-BNRs are investigated in the presence of the external ... more The electronic transport properties of β12-BNRs are investigated in the presence of the external electric field and strain by considering the effects of the substrate with zigzag and armchair edges.
Journal of Applied Physics, 2019
Journal of Applied Physics, 2019
Siligraphene belonging to the family of two-dimensional (2D) materials has great potential in opt... more Siligraphene belonging to the family of two-dimensional (2D) materials has great potential in optoelectronics due to its considerable excitonic effects. In this study, the strain effects on the electronic structure and the real-space exciton wave functions of g-SiC7 are investigated using the first-principles calculations based on the ab initio many-body perturbation theory. Alongside the increase (decrease) of the bandgap with compressive (tensile) strain, our results show that the exciton in the siligraphene monolayer under in-plane biaxial compressive strains is much more localized than that in the case of tensile one, leading to the higher and lower exciton binding energies, respectively. Moreover, the π↦π and π↦σ exciton state transition emerges when applying the compressive and tensile strains, respectively. Overall, our study reveals that a desirable way to dissociate the electron-hole coupling and to reduce the electron-hole recombination process is applying “in-plane biaxia...
Journal of Applied Physics, 2019
In the present paper, we theoretically address and predict the magnetic properties of monolayer p... more In the present paper, we theoretically address and predict the magnetic properties of monolayer phosphorene under different triaxial strains. For this purpose, we use the tight-binding Hamiltonian model and the Harrison rule aiming at studying the strain-induced phosphorene structure. Our findings indicate how the electronic phase transition is related to the magnetic phase transition in phosphorene. The details of this connection are extracted from the bandgap-dependent Neel temperature of the antiferromagnetic ground state phase as well as the state degeneracy-dependent Pauli spin paramagnetic susceptibility. We found that phosphorene keeps its semiconductor nature for the uniform and nonuniform triaxial strains (both compressive and tensile strains), resulting in no magnetic phase transition, whereas the in-plane uniform triaxial strains lead to a semiconductor-to-semimetal and consequently an antiferromagnetic-to-ferromagnetic phase transition on average. Furthermore, we show th...
Chemical Physics Letters, 2019
Anisotropic electro-optical properties of monolayer black phosphorus in the presence electric fie... more Anisotropic electro-optical properties of monolayer black phosphorus in the presence electric field effects are investigated. • For the frequencies beneath the band gap, the refraction (absorption) along the armchair direction of phosphorene is smaller (larger) than the zigzag direction. • For the frequencies above the band gap, the dynamical dielectric function decreases with the electric field independent of the direction.
Physical Chemistry Chemical Physics, 2019
In this paper, we have concentrated on the orbital and hybridization effects induced by applied t... more In this paper, we have concentrated on the orbital and hybridization effects induced by applied triaxial strain on the interband optical conductivity (IOC) of phosphorene using a two-band Hamiltonian model, linear response theory and the Kubo formula.
RSC Advances, 2019
This paper is devoted to a detailed analysis of strain effects on the optical activity of phospho... more This paper is devoted to a detailed analysis of strain effects on the optical activity of phosphorene ranging from low-optical-field to high-optical-field.
Journal of Applied Physics, 2019
In the present paper, we theoretically study the impacts of “dilute” charged impurity, perpendicu... more In the present paper, we theoretically study the impacts of “dilute” charged impurity, perpendicular electric field, and the Zeeman magnetic field on the magnetic phase of Bernal bilayer phosphorene (BLP) along both armchair (AC) and zigzag (ZZ) directions. In so doing, we use the tight-binding Hamiltonian model, the Born approximation, and the Green's function approach. Overall, originating from the inherent anisotropic property of phosphorene, we found that the value of susceptibility along the ZZ direction is larger than the AC direction. Also, dilute charged impurity infected BLP suffers from an antiferromagnetic–paramagnetic–ferromagnetic magnetic phase transition depending on the impurity concentration, whereas the susceptibility increases with impurity scattering potential and converges at strong enough potentials. In addition, our results show that applying a perpendicular electric field leads to an antiferromagnetic–paramagnetic–ferromagnetic transition as well. On the ...
Chemical Physics, 2019
In the present paper, we study the impacts of possible uni-, bi-, and tri-axial strains on the el... more In the present paper, we study the impacts of possible uni-, bi-, and tri-axial strains on the electronic band gap of phosphorene using the density of states (DOS) quantity through the Harrison relation. To reach this goal, we use a tight-binding Hamiltonian model and the Green's function method. The findings report that the electronic phase of phosphorene can be adjustable in the presence of strain. The band gap increases (decreases) when applying the tensile uniaxial strains along the {x, y} (z) direction, while it decreases (increases) when the compressive uniaxial ones are applied. Interestingly, due to the inherent highly anisotropic structure of phosphorene, there is a semiconductor-to-metal phase transition along the z direction as the tensile strain is increased. Furthermore, we found that among all possible configurations for uniform biaxial strains, a flat band emerges at ε x = ε y = −15%, which is a quite new outcome. In addition, phosphorene supports different phase transitions when the triaxial strains are applied, introducing new electro-optical features. Hence, these findings can provide insights into the future experimental research and improve the applications of phosphorene in the real industry such as field-effect transistors.
Journal of Magnetism and Magnetic Materials, 2018
Based on theoretically tight-binding calculations considering nearest neighbors and Green's funct... more Based on theoretically tight-binding calculations considering nearest neighbors and Green's function technique, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons with width ranging from 9.83Å to 69.3Å would be observed in the presence of injecting electrons by doping. This transition is explained by the temperature-dependent static charge susceptibility through calculation of the correlation function of charge density operators. This work showed that charge concentration of dopants in such system plays a crucial role in determining the magnetic phase. A variety of multicritical points such as transition temperatures and maximum susceptibility are compared in undoped and doped cases. Our findings show that there exist two different transition temperatures and maximum susceptibility depending on the ribbon width in doped structures. Another remarkable point refers to the invalidity (validity) of the Fermi liquid theory in nanoribbonsbased systems at weak (strong) concentration of dopants. The obtained interesting results of magnetic phase transition in such system create a new potential for magnetic graphene nanoribbon-based devices.
Solid State Communications, 2018
In this work, we show that the magnetic phase transition in both semiconducting and metallic armc... more In this work, we show that the magnetic phase transition in both semiconducting and metallic armchair graphene nanoribbons would be observed in the presence of electronic dopant. However, the mutual interactions between electrons are also considered based on theoretically tight-binding and Hubbard model calculations considering nearest neighbors within the framework of Green's function technique. This work showed that charge concentration of dopant in such system depending on the weak and strong mutual repulsions plays a crucial role in determining the magnetic phase. It follows from the obtained results that the ground state turns paramagnetic in a range of carrier concentrations by neglecting the electronic correlations. The inclusion of a Coulombic repulsion between electrons stops the phase transition and system remains in its ground state antiferromagnetic phase. Furthermore, we concluded that magnetic phases are insensitive to the electron-electron interaction at all weak and strong concentrations of dopant. In addition, this paper provides a controllable gap engineering by doping and inclusion of electron-electron repulsions for further studies on such system as a new potential nanomaterial for magnetic graphene nanoribbon-based applications.