Determination of Band Structure and Compton profiles for Aluminum-Arsenide Using Density Functional Theory
Abstract
First-principles computations of the electrical characteristics of AlAs have been carried out using the density functional theory-DFT and the Local Density Approximation-LDA,methods (DFT) and Generalized Gradient Approximation-GGA. We utilized the CASTEP's plane wave basis set implementation for the total energy computation (originally from Cambridge Serial Total Energy Package). We used to look at the AlAs structure's structural parameter. The band gap was overestimated by the Generalized Gradient Approximation and LDA techniques, although the band gap predicted by the GGA is more in line with the experimental finding, according to the electronic structure calculation utilizing the two approximations. A semiconductor with a straight band-gap of 2.5 eV is revealed by the GGA calculation. The energy band diagram is used to calculate the total and partial densities of AlAs states. Multiple configurations of the ionic model were calculated. of Al+xAs−x (0.0 ≤ x ≤ 1) are also performed utilizing free-atom profiles. According to the ionic model, 0.75 electrons would be transferred from the valence 5p state of aluminum to the 3p state of Arsenide.
Downloads
References
R. Ahmed, S.J. Hashemifar, H. Akbarzadeh, and M. Ahmed, “Ab initio study of structural and electronic properties of III-arsenide binary compounds,” Computational materials science, 39(3), 580-586 (2007). https://doi.org/10.1016/j.commatsci.2006.08.014
A. Mujica, A. Rubio, A. Munoz, and R.J. Needs, “High-pressure phases of group-IV, III–V, and II–VI compounds,” Reviews of modern physics, 75(3), 863(2003). https://doi.org/10.1103/RevModPhys.75.863
D.J. Stukel, and R.N. Euwema, “Energy-band structure of aluminum arsenide,” Physical Review, 188(3), 1193 (1969). https://doi.org/10.1103/PhysRev.188.1193
B.I. Min, S. Massidda, and A.J. Freeman, “Structural and electronic properties of bulk GaAs, bulk AlAs, and the (GaAs)1 (AlAs)1 superlattice,” Physical Review B, 38(3), 1970 (1988). https://doi.org/10.1103/PhysRevB.38.1970
M.Z. Huang, and W.Y. Ching, “Calculation of optical excitations in cubic semiconductors. I. Electronic structure and linear response,” Physical Review B, 47(15), 9449 (1993). https://doi.org/10.1103/PhysRevB.47.9449
S. Lebègue, B. Arnaud, M. Alouani, and P.E. Bloechl, “Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH,” Physical Review B, 67(15), 155208 (2003). https://doi.org/10.1103/PhysRevB.67.155208
T.B. Boykin, “Generalized eigenproblem method for surface and interface states: The complex bands of GaAs and AlAs,” Physical Review B, 54(11), 8107 (1996). https://doi.org/10.1103/PhysRevB.54.8107
J.P. Loehr, and D.N. Talwar, “Exact parameter relations and effective masses within sp 3 szinc-blende tight-binding models,” Physical Review B, 55(7), 4353 (1997). https://doi.org/10.1103/PhysRevB.55.4353
A.B. Chen, and A. Sher, “Electronic structure of III-V semiconductors and alloys using simple orbitals,” Physical Review B, 22(8), 3886 (1980). https://doi.org/10.1103/PhysRevB.22.3886
R.W. Godby, M. Schlüter, and L.J. Sham, “Quasiparticle energies in GaAs and AlAs,” Physical Review B, 35(8), 4170 (1987). https://doi.org/10.1103/PhysRevB.35.4170
P. Boguslawski, and I. Gorczyca, “Influence of chemistry on the energy band structure: AlAs versus GaAs,” Acta Physica Polonica, A, 80(3), 433-436 (1991). http://dx.doi.org/10.12693/APhysPolA.80.433
B.K. Agrawal, and S. Agrawal, “Ab initio calculation of the electronic, structural, and dynamical properties of AlAs and CdTe,” Physical Review B, 45(15), 8321 (1992). https://doi.org/10.1103/PhysRevB.45.8321
Q. Guo, C.K. Ong, H.C. Poon, and Y.P. Feng, “Calculation of electron effective masses in AlAs,” Physica Status Solidi (b), 197(1), 111-117 (1996). https://doi.org/10.1002/pssb.2221970117
P. Hohenberg, and W. Kohn, “Inhomogeneous electron gas,” Physical review, 136(3B), B864 (1964). https://doi.org/10.1103/PhysRev.136.B864
W. Kohn, and L.J. Sham, “Self-consistent equations including exchange and correlation effects,” Physical review, 140(4A), A1133 (1965). https://doi.org/10.1103/PhysRev.140.A1133
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, et al., “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials,” Journal of physics: Condensed matter, 21(39), 395502 (2009). https://doi.org/10.1088/0953-8984/21/39/395502
S. Froyen, and M.L. Cohen, “Structural properties of III-V zinc-blende semiconductors under pressure,” Physical Review B, 28(6), 3258 (1983). https://doi.org/10.1103/PhysRevB.28.3258
A. Mujica, R.J. Needs, and A. Munoz, “First-principles pseudopotential study of the phase stability of the III-V semiconductors GaAs and AlAs,” Physical Review B, 52(12), 8881 (1995). https://doi.org/10.1103/PhysRevB.52.8881
M. Städele, M. Moukara, J.A. Majewski, P. Vogl, and A. Görling, “Exact exchange Kohn-Sham formalism applied to semiconductors,” Physical Review B, 59(15), 10031 (1999). https://doi.org/10.1103/PhysRevB.59.10031
A.R. Jivani, H.J. Trivedi, P.N. Gajjar, and A.R. Jani, “Total energy, equation of state and bulk modulus of AlP, AlAs and AlSb semiconductors,” Pramana, 64(1), 153-158 (2005). https://doi.org/10.1007/BF02704540
H. Jin, G.L. Zhao, and D. Bagayoko, “Density functional band gaps of AlAs,” Physical Review B, 73(24), 245214 (2006). https://doi.org/10.1103/PhysRevB.73.245214
K.B. Joshi, and B.K. Sharma, “Compton profile study of AlAs and AlP by empirical pseudopotential method,” Proceedings-national academy of sciences India, Section A, 76(1), 79 (2006). http://nasi.nic.in/76_a_I_14.htm
J. Cai, and N. Chen, “Theoretical study of pressure-induced phase transition in AlAs: From zinc-blende to NiAs structure,” Physical Review B, 75(17), 174116 (2007). https://doi.org/10.1103/PhysRevB.75.174116
N. Fraj, I. Saïdi, S.B. Radhia, and K. Boujdaria, “Band structures of AlAs, GaP, and SiGe alloys: A 30 k×p model,” Journal of Applied Physics, 102(5), 053703 (2007). https://doi.org/10.1063/1.2773532
H. Arabshahi, M.R. Khalvati, and M.R. Rokn-Abadi, “Temperature and doping dependencies of electron mobility in InAs, AlAs and AlGaAs at high electric field application,” Brazilian Journal of Physics, 38, 293-296 (2008). https://doi.org/10.1590/S0103-97332008000300001
B. Monemar, “Optical Dispersion and Ionicity of AlP and AlAs,” Physica Scripta, 3(3-4), 193 (1971). https://doi.org/10.1088/0031-8949/3/3-4/015
B. Monemar, “Fundamental energy gaps of AlAs and AlP from photoluminescence excitation spectra,” Physical Review B, 8(12), 5711-5718 (1973). https://doi.org/10.1103/PhysRevB.8.5711
A. Onton, and R.J. Chicotka, “Free-exciton-impurity interaction in AlAs,” Physical Review B, 10(2), 591 (1974). https://doi.org/10.1103/PhysRevB.10.591
R.G. Greene, H. Luo, T. Li, and A.L. Ruoff, “Phase transformation of AlAs to NiAs structure at high pressure,” Physical review letters, 72(13), 2045 (1994). https://doi.org/10.1103/PhysRevLett.72.2045
D. Vanderbilt, “Soft self-consistent pseudopotentials in a generalized eigenvalue formalism,” Physical review B, 41(11), 7892 (1990). https://doi.org/10.1103/PhysRevB.41.7892
J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, and K. Burke, “Restoring the density-gradient expansion for exchange in solids and surfaces,” Physical review letters, 100(13), 136406 (2008). https://doi.org/10.1103/PhysRevLett.100.136406
S.H. Vosko, L. Wilk, and M. Nusair, “Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis,” Canadian Journal of physics, 58(8), 1200-1211 (1980). https://doi.org/10.1139/p80-159
V. Milman, B. Winkler, J.A. White, C.J. Pickard, M.C. Payne, E.V. Akhmatskaya, and R.H. Nobes, “Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane‐wave study,” International Journal of Quantum Chemistry, 77(5), 895-910 (2000). https://doi.org/10.1002/(SICI)1097-461X(2000)77:5%3C895::AID-QUA10%3E3.0.CO;2-C
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and A.J. Joannopoulos, “Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients,” Reviews of modern physics, 64(4), 1045 (1992). https://doi.org/10.1103/RevModPhys.64.1045
F. Biggs, L.B. Mendelsohn, and J.B. Mann, “Hartree-Fock Compton profiles for the elements,” Atomic data and nuclear data tables, 16(3), 201-309 (1975). https://doi.org/10.1016/0092-640X(75)90030-3
S.F. Mohammed, A.M. Ghaleb, and E.S. Ali, “Electron Momentum Density of Nan particles ZrO2: A Compton Profile Study,” International Journal of Nanoscience, 20(02), 2150018 (2021). https://doi.org/10.1142/S0219581X21500186
G. Sharma, K.B. Joshi, M.C. Mishra, R.K. Kothari, Y.C. Sharma, V. Vyas, and B.K. Sharma, “Electronic structure of AlAs: a Compton profile study,” Journal of alloys and compounds, 485(1-2), 682-686 (2009). http://dx.doi.org/10.1016%2Fj.jallcom.2009.06.043
A.M. Ghaleb, A.T. Shihatha, and Z.T. Ghaleb, “Investigation of the physical properties and Mulliken charge distribution of the cube perovskite BiGaO3 is calculated by GGA-PBE,” Digest Journal of Nanomaterials and Biostructures (DJNB), 17(4), (2022). https://doi.org/10.15251/DJNB.2022.174.1181
M.P. Thompson, G.W. Auner, T.S. Zheleva, K.A. Jones, S.J. Simko, and J.N. Hilfiker, “Deposition factors and band gap of zinc-blende AlN,” Journal of Applied Physics, 89(6), 3331-3336 (2001). https://doi.org/10.1063/1.1346999
K. Boubendira, H. Meradji, S. Ghemid, and F.E.H. Hassan, “Theoretical prediction of the structural, electronic, and thermal properties of Al1−xBxAs ternary alloys,” Materials science in semiconductor processing, 16(6), 2063-2069 (2013). https://doi.org/10.1016/j.mssp.2013.07.022
D. Kirin, and I. Lukačević, “Stability of high-pressure phases in II-VI semiconductors by a density functional lattice dynamics approach,” Physical Review B, 75(17), 172103 (2007). https://doi.org/10.1103/PhysRevB.75.172103
A.M. Ghaleb, and A.Q. Ahmed, “Structural, electronic, and optical properties of sphalerite ZnS compounds calculated using density functional theory (DFT),” Chalcogenide Letters, 19(5), 309-318 (2022). https://doi.org/10.15251/CL.2022.195.309
C.N. Louis, and K. Iyakutti, “Electronic phase transition and superconductivity of vanadium under high pressure,” Physical Review B, 67(9), 094509 (2003). https://doi.org/10.1103/PhysRevB.67.094509
A.T. Shihatha, A.M. Ghaleb, and R.A. Munfi, “Theoretical study of electronic structure and optical properties for ZnO thin film,” AIP Conference Proceedings, 2398(1), 020023 (2022). https://doi.org/10.1063/5.0094037
Copyright (c) 2023 Sameen F. Mohammed, Salah M.A. Ridha, Zahraa Talib Ghaleb, Abdulhadi Mirdan Ghaleb, Yamina Benkrima, Mahran Abdulrhman Abdullah
This work is licensed under a Creative Commons Attribution 4.0 International License.
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgment of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).
