Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory
First principles calculations based on density functional theory (DFT) were performed to investigate the structural, electronic, optical and mechanical properties of pristine GaAs compound and its alloy; Ga0.75Al0.25As, Ga0.75In0.25As, Ga0.75Sn0.25As, Ga0.75Ti0.25As. WIEN2K and Quantum expresso (QE)...
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-06-01
|
| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022424001385 |
| _version_ | 1827221560410243072 |
|---|---|
| author | A.A. Adewale A.A. Yahaya L.O. Agbolade O.K. Yusuff S.O. Azeez K.K. Babalola K.O. Suleman Y.K. Sanusi A. Chik |
| author_facet | A.A. Adewale A.A. Yahaya L.O. Agbolade O.K. Yusuff S.O. Azeez K.K. Babalola K.O. Suleman Y.K. Sanusi A. Chik |
| author_sort | A.A. Adewale |
| collection | DOAJ |
| description | First principles calculations based on density functional theory (DFT) were performed to investigate the structural, electronic, optical and mechanical properties of pristine GaAs compound and its alloy; Ga0.75Al0.25As, Ga0.75In0.25As, Ga0.75Sn0.25As, Ga0.75Ti0.25As. WIEN2K and Quantum expresso (QE) codes were adopted for calculations using generalized gradient approximation (GGA) in Perdew-Burke Erzenhoff (PBE) as exchange correlation function for both codes. Full potential linear augmented plane wave (FPLAPW) with the local orbital method was adopted as implement in WIEN2K code. In QE code, norm-conserving pseudopotentials were employed on a plane-wave expansion of the wave functions. Structural and electronic properties were elaborated since their result gives information about the optical and mechanical performance. Electronic band structure and optical parameters were performed using WIEN2K code. Underestimation of band gap observed from DFT calculations were corrected by using Modified Becke and Johnson (mBJ). Mechanical components were determined using QE with thermo_pw package. Lattice constant, volume, bulk modulus and other physical parameters were calculated for structural properties. Discrepancy in these parameters as observed in crystal structure is associated to difference in ionic radius of host and substituted atom. The results of band structure and density of states were calculated for electronic properties. All the studied compounds were semiconductors in nature except Ga0.75Sn0.25As which displayed metallic character. Optical parameters including extinction coefficient, absorption coefficient, refractive index, optical conductivity, optical reflectivity and energy loss function have been computed from the dielectric function at energy range of 0 to 25 eV using the Kramers-Kronig transformations. Calculated elastic function were used to compute the mechanical properties such as anisotropic, brittle characteristics, stiffness and many others. All the results were compared with available theoretical and experimental records. |
| first_indexed | 2024-04-24T08:11:18Z |
| format | Article |
| id | doaj.art-21be01c4ca66460e98fabbe9ad8e77e9 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2025-03-21T16:24:32Z |
| publishDate | 2024-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-21be01c4ca66460e98fabbe9ad8e77e92024-06-17T06:00:03ZengElsevierChemical Physics Impact2667-02242024-06-018100594Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theoryA.A. Adewale0A.A. Yahaya1L.O. Agbolade2O.K. Yusuff3S.O. Azeez4K.K. Babalola5K.O. Suleman6Y.K. Sanusi7A. Chik8Department of Pure and Applied Physics, Ladoke Akintola University of Technology, Ogbomoso, Nigeria; Nanotechnology Research Group (NANO+), Ladoke Akintola University of Technology, Ogbomoso, Nigeria; Corresponding authors.Department of Physics and Materials Science, Kwara State University, Malete, Nigeria; Department of Physics, Kebbi State University of Science and Technology, Aliero, NigeriaInstitute of Nano Electronic Engineering, Universiti Malaysia Perlis, 01000, Perlis, Kangar Malaysia; Department of Physics, University of Central Florida, Orlando, FL 32816, USADepartment of Chemistry, University of Ilorin, Ilorin, NigeriaDepartment of Pure and Applied Physics, Ladoke Akintola University of Technology, Ogbomoso, Nigeria; Department of Physical and Chemical Sciences, Federal University of Health Sciences, Ila- Orangun, NigeriaDepartment of Pure and Applied Physics, Ladoke Akintola University of Technology, Ogbomoso, Nigeria; Department of Physical and Chemical Sciences, Federal University of Health Sciences, Ila- Orangun, NigeriaDepartment of Physics, Nigeria Maritime University, Okerenkoko, Warri, NigeriaDepartment of Pure and Applied Physics, Ladoke Akintola University of Technology, Ogbomoso, Nigeria; Nanotechnology Research Group (NANO+), Ladoke Akintola University of Technology, Ogbomoso, NigeriaCenter of Excellence Geopolymer and Green Technology (CEGeoGTech), School of Materials Engineering, Universiti Malaysia Perlis (UniMAP), 02600, Jejawi, Arau, Perlis, Malaysia; Faculty of Chemical Engineering, Materials Engineering, Universiti Malaysia Perlis (UniMAP), Taman Muhibbah, 02600, Jejawi, Arau, Perlis, Malaysia; Corresponding authors.First principles calculations based on density functional theory (DFT) were performed to investigate the structural, electronic, optical and mechanical properties of pristine GaAs compound and its alloy; Ga0.75Al0.25As, Ga0.75In0.25As, Ga0.75Sn0.25As, Ga0.75Ti0.25As. WIEN2K and Quantum expresso (QE) codes were adopted for calculations using generalized gradient approximation (GGA) in Perdew-Burke Erzenhoff (PBE) as exchange correlation function for both codes. Full potential linear augmented plane wave (FPLAPW) with the local orbital method was adopted as implement in WIEN2K code. In QE code, norm-conserving pseudopotentials were employed on a plane-wave expansion of the wave functions. Structural and electronic properties were elaborated since their result gives information about the optical and mechanical performance. Electronic band structure and optical parameters were performed using WIEN2K code. Underestimation of band gap observed from DFT calculations were corrected by using Modified Becke and Johnson (mBJ). Mechanical components were determined using QE with thermo_pw package. Lattice constant, volume, bulk modulus and other physical parameters were calculated for structural properties. Discrepancy in these parameters as observed in crystal structure is associated to difference in ionic radius of host and substituted atom. The results of band structure and density of states were calculated for electronic properties. All the studied compounds were semiconductors in nature except Ga0.75Sn0.25As which displayed metallic character. Optical parameters including extinction coefficient, absorption coefficient, refractive index, optical conductivity, optical reflectivity and energy loss function have been computed from the dielectric function at energy range of 0 to 25 eV using the Kramers-Kronig transformations. Calculated elastic function were used to compute the mechanical properties such as anisotropic, brittle characteristics, stiffness and many others. All the results were compared with available theoretical and experimental records.http://www.sciencedirect.com/science/article/pii/S2667022424001385Density functional theoryElectronic propertyOptical propertyMechanical propertyGaAs alloys |
| spellingShingle | A.A. Adewale A.A. Yahaya L.O. Agbolade O.K. Yusuff S.O. Azeez K.K. Babalola K.O. Suleman Y.K. Sanusi A. Chik Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory Chemical Physics Impact Density functional theory Electronic property Optical property Mechanical property GaAs alloys |
| title | Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory |
| title_full | Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory |
| title_fullStr | Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory |
| title_full_unstemmed | Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory |
| title_short | Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory |
| title_sort | optoelectronic and mechanical properties of gallium arsenide alloys based on density functional theory |
| topic | Density functional theory Electronic property Optical property Mechanical property GaAs alloys |
| url | http://www.sciencedirect.com/science/article/pii/S2667022424001385 |
| work_keys_str_mv | AT aaadewale optoelectronicandmechanicalpropertiesofgalliumarsenidealloysbasedondensityfunctionaltheory AT aayahaya optoelectronicandmechanicalpropertiesofgalliumarsenidealloysbasedondensityfunctionaltheory AT loagbolade optoelectronicandmechanicalpropertiesofgalliumarsenidealloysbasedondensityfunctionaltheory AT okyusuff optoelectronicandmechanicalpropertiesofgalliumarsenidealloysbasedondensityfunctionaltheory AT soazeez optoelectronicandmechanicalpropertiesofgalliumarsenidealloysbasedondensityfunctionaltheory AT kkbabalola optoelectronicandmechanicalpropertiesofgalliumarsenidealloysbasedondensityfunctionaltheory AT kosuleman optoelectronicandmechanicalpropertiesofgalliumarsenidealloysbasedondensityfunctionaltheory AT yksanusi optoelectronicandmechanicalpropertiesofgalliumarsenidealloysbasedondensityfunctionaltheory AT achik optoelectronicandmechanicalpropertiesofgalliumarsenidealloysbasedondensityfunctionaltheory |