Abstract
We have developed first-principles calculations utilizing the empirical pseudopotential method and density functional theory to examine the basic behaviors of the GaAs and InAs semiconductor compounds for doped Sb. The electronic and optical responses of these compounds were calculated. We examined the impacts of the temperature and pressure with the energy band forbidden and parameters of optical parameters (static dielectric constant) of the considered compounds. The literature hasn’t fully analyzed the electronic and optical characteristics of the compounds with doping Sb under the impact of pressure and temperature for fixed composition (x = 0.5). So, we concentrated on the study of these properties.
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References
Abdelghany, A.M., Mekhail, M.S., Abdelrazek, E.M., Aboud, M.M.: Combined DFT/FTIR structural studies of monodispersed PVP/Gold and silver nano particles. J. Alloys Compd. 646, 326–332 (2015)
Abdelghany, A.M., Youssif, M.I., Abdelrazek, E.M., Rashad, D.S.: ICMMS-2: computational DFT study of gold containing PVP/PEO/gold organometallic polymer nanocomposites. Egypt. J. Chem. 64, 1187–1195 (2021)
Adachi, S.: Properties of group-iv, III–v and II–VI semiconductors. Wiley, Hoboken (2005)
Almi, K., Lakel, S.: Pressure dependence of structural, electronic, and optical properties of Be 0.25 Zn 0.75 O alloy. Phys. Solid State. 62, 260–266 (2020)
Asadi, Y., Nourbakhsh, Z.: First principle characterization of structural, electronic, mechanical, thermodynamic, linear and nonlinear optical properties of zinc blende InAs, InSb and their InAsxSb1-x ternary alloys. J. Phys. Chem. Solids. 132, 213–221 (2019)
Aschenbrenner, T., Dartsch, H., Kruse, C., Anastasescu, M., Stoica, M., Gartner, M., Pretorius, A., Rosenauer, A., Wagner, T., Hommel, D.: Optical and structural characterization of AlInN layers for optoelectronic applications. J. Appl. Phys. 108, 63533 (2010)
Baranowski, J.M.: Bond lengths, force constants and local impurity distortions in semiconductors. J. Phys. C Solid State Phys. 17, 6287 (1984)
Bouarissa, N.: Compositional dependence of the elastic constants and the Poisson ratio of GaxIn1−xSb. Mater. Sci. Eng. b. 100, 280–285 (2003)
Bouarissa, N., Aourag, H.: Theoretical investigation of the pressure dependences of energy gaps in InAs and InSb. Mater. Sci. Eng. b. 33, 122–132 (1995)
Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.I.J., Refson, K., Payne, M.C.: First principles methods using CASTEP. Zeitschrift Für Krist. Mater. 220, 567–570 (2005)
Costa, J.C.S., Taveira, R.J.S., Lima, C.F., Mendes, A., Santos, L.M.: Optical band gaps of organic semiconductor materials. Opt. Mater. (amst) 58, 51–60 (2016)
Degheidy, A.R., Elkenany, E.B.: Structural and electronic properties of Si1-xGex binary semiconducting alloys under the effect of temperature and pressure. Semiconductors (2013a). https://doi.org/10.1134/S1063782613100084
Degheidy, A.R., Elkenany, E.B.: Electronic and optical properties of InAs1-xPx alloys under the effect of temperature and pressure. Thin Solid Films 539, 365–371 (2013b)
Degheidy, A.R., Elkenany, E.B.: Theoretical studies of optoelectronic and mechanical properties of GaPxSb1-x alloys under the effect of temperature. Mater. Chem. Phys. 157, 108–115 (2015a). https://doi.org/10.1016/j.matchemphys.2015.03.022
Degheidy, A.R., Elkenany, E.B.: Impact of temperature and pressure on mechanical properties of GaxIn1−xAsyP1–y alloy lattice matched to different substrates. J. Alloys Compd. 652, 379–385 (2015b)
Degheidy, A.R., Elkenany, E.B.: Temperature and pressure dependence of the electronic and optical properties of GaxIn1−xAsyP1−y matching different substrates. Phys. B Condens. Matter. 456, 213–220 (2015c)
Degheidy, A.R., Elkenany, E.B.: Theoretical studies of optoelectronic and mechanical properties of GaPxSb1-x alloys under the effect of temperature. Mater. Chem. Phys. (2015d). https://doi.org/10.1016/j.matchemphys.2015.03.022
Degheidy, A.R., Elkenany, E.B.: Temperature and pressure dependence of the electronic and optical properties of GaxIn1-xAsyP1-y matching different substrates. Phys. B Condens. Matter. (2015e). https://doi.org/10.1016/j.physb.2014.08.024
Degheidy, A.R., Elkenany, E.B.: Electronic, optical, and mechanical properties of BN, AlN, and InN with zinc-blende structure under pressure. Chinese Phys. b. (2017). https://doi.org/10.1088/1674-1056/26/8/086103
Degheidy, A.R., Elkenany, E.B., Alfrnwani, O.: Mechanical properties of AlxIn1-xSb ternary alloys under the effect of pressure and temperature. Comput. Condens. Matter. (2018a). https://doi.org/10.1016/j.cocom.2017.12.002
Degheidy, A.R., Elkenany, E.B., Alfrnwani, O.A.: Temperature and pressure dependence of elastic constants and related parameters for InP semiconductor. SILICON (2017). https://doi.org/10.1007/s12633-016-9408-x
Degheidy, A.R., Elkenany, E.B., Alfrnwani, O.A.: Mechanical properties of AlPxSb1-x semiconductor alloys under the effect of temperature and pressure. Comput. Condens. Matter. (2018b). https://doi.org/10.1016/j.cocom.2018.e00310
Degheidy, A.R., Elkenany, E.B., Alfrnwani, O.A.: Influence of composition, temperature and pressure on the optoelectronic and mechanical properties of InPxSb1-x alloys. Comput. Condens. Matter. 16, e00300 (2018c)
Degheidy, A.R., Elkenany, E.B., Madkour, M.A.K., AbuAli, A.M.: Temperature dependence of phonons and related crystal properties in InAs, InP and InSb zinc-blende binary compounds. Comput. Condens. Matter. (2018d). https://doi.org/10.1016/j.cocom.2018.e00308
Degheidy, A.R.A.R., Elkenany, E.B.E.B., Madkour, M.A.K.M.A.K., AbuAli, A.M.: Temperature dependence of phonons and related crystal properties in InAs, InP and InSb zinc-blende binary compounds. Comput. Condens. Matter. 16, e00308 (2018e). https://doi.org/10.1016/j.cocom.2018.e00308
Dolia, R., Bhardwaj, G., Singh, A.K., Kumar, S., Alvi, P.A.: Optimization of Type-II ‘W’shaped InGaAsP/GaAsSb nanoscale-heterostructure under electric field and temperature. Superlattices Microstruct. 112, 507–516 (2017)
Dusabe, B., Dongho-Nguimdo, G.M., Joubert, D.P.: Pressure effect on structural stability and optical absorption of triclinic NbS 3 from DFT and many-body perturbation calculations. Eur. Phys. J. b. 93, 1–12 (2020)
Elkenany, E.B.: Optoelectronic and mechanical properties of InSb semiconductor under the effect of temperature. SILICON (2016). https://doi.org/10.1007/s12633-015-9317-4
Elkenany, E.B.: Energy band structure, acoustic velocities, optical phonon frequencies and mechanical properties of InP1-xSbx alloys under temperature and pressure. Infrared Phys. Technol. (2021). https://doi.org/10.1016/j.infrared.2021.103720
Elkenany, E.B., Othman, M.S.H.: Influence of pressure and temperature on mechanical and thermal behaviors of InAsSb and GaAsSb alloys. Phys. Scr. 96, 125718 (2021)
Harrison, P.: Quantum Wells, Wires and Dots. Wiley, Hoboken (2016)
Higham, D.J., Higham, N.J.: MATLAB Guide. SIAM, New Delhi (2016)
Horsley, S.A.R., Artoni, M., La Rocca, G.C.: Spatial Kramers-Kronig relations and the reflection of waves. Nat. Photon. 9, 436–439 (2015)
Lee, S.J., Kwon, T.S., Nahm, K., Kim, C.K.: Band structure of ternary compound semiconductors beyond the virtual crystal approximation. J. Phys. Condens. Matter. 2, 3253 (1990)
Liu, Z., Piquini, P., Trimarchi, G., Zunger, A.: Theoretical study of thermodynamic and electronic properties of the Zincblende InxGa1-xN alloys. In: APS March Meeting Abstracts. pp. L40–003 (2007)
Mäder, K.A., Zunger, A.: Empirical atomic pseudopotentials for AlAs/GaAs superlattices, alloys, and nanostructures. Phys. Rev. b. 50, 17393 (1994)
Makuła, P., Pacia, M., Macyk, W.: How to correctly determine the band gap energy of modified semiconductor photocatalysts based on UV–Vis spectra. J. Phys. Chem. Letters 9(23), 6814–6817 (2018)
Mikhailova, M.P., Moiseev, K.D., Yakovlev, Y.P.: Discovery of III–v semiconductors: physical properties and application. Semiconductors 53, 273–290 (2019)
Mochizuki, K., Nishinaga, T.: MBE growth of GaAs1-xSbx and InyGa1-yAs and application of BCF theory to study the alloy composition. Jpn. J. Appl. Phys. 27, 1585 (1988)
Othman, M.S.: Optical response of GaAs0.75Sb0.25 nanosheet for dependent pressure. Al-Mustansiriyah J. Sci. 31, 120–125 (2020)
Othman, M.S.: Optical characteristics of cadmium oxide and magnesium doped with nanoclusters. ECS J. Solid State Sci. Technol. 11, 013012 (2022)
Ritenour, A.J., Boucher, J.W., DeLancey, R., Greenaway, A.L., Aloni, S., Boettcher, S.W.: Doping and electronic properties of GaAs grown by close-spaced vapor transport from powder sources for scalable III–V photovoltaics. Energy Environ. Sci. 8, 278–285 (2015)
Sharma, M., Ahmad, E., Dev, D., Li, J., Reynolds, C.L., Liu, Y., Iyer, S.: Improved performance of GaAsSb/AlGaAs nanowire ensemble Schottky barrier based photodetector via in situ annealing. Nanotechnology 30, 34005 (2018)
Sherzad Othman, M., Sadeghi, M., Vahabzadeh, N., Boochani, A., Amiri, M.: Hydrogen effect on half-metallic and thermoelectric properties of CoRhMnSi [001] film. Int. J. Energy Res. 45, 13055–13070 (2021)
Singh, A.K., Chandra, D., Kattayat, S., Kumar, S., Alvi, P.A., Rathi, A.: First-principles investigation of electronic properties of GaAsxSb1–x ternary alloys. Semiconductors 53, 1731–1739 (2019)
Tanner, D.B.: Use of x-ray scattering functions in Kramers-Kronig analysis of reflectance. Phys. Rev. B. 91, 35123 (2015)
Ting, D.Z., Rafol, S.B., Khoshakhlagh, A., Soibel, A., Keo, S.A., Fisher, A.M., Pepper, B.J., Hill, C.J., Gunapala, S.D.: InAs/InAsSb type-II strained-layer superlattice infrared photodetectors. Micromachines 11, 958 (2020)
Tripathy, S.K., Pattanaik, A.: Optical and electronic properties of some semiconductors from energy gaps. Opt. Mater. (amst) 53, 123–133 (2016)
Wang, C.Y., Elliott, P., Sharma, S., Dewhurst, J.K.: Real time scissor correction in TD-DFT. J. Phys. Condens. Matter. 31, 214002 (2019)
Wei, S.-H., Ferreira, L.G., Bernard, J.E., Zunger, A.: Electronic properties of random alloys: special quasirandom structures. Phys. Rev. B. 42, 9622 (1990)
Wei, S.-H., Zunger, A.: Disorder effects on the density of states of the II–VI semiconductor alloys Hg 0.5 Cd 0.5 Te, Cd 0.5 Zn 0.5 Te, and Hg 0.5 Zn 0.5 Te. Phys. Rev. b. 43, 1662 (1991)
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We acknowledge The Science, Technology & Innovation Funding Authority (STDF) in cooperation with The Egyptian Knowledge Bank for providing the funding.
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Mazin SH. Othman and Elkenany B. Elkenany designed research, performed research, and wrote the paper. All authors have read and approved the final manuscript.
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Othman, M.S.H., Elkenany, E.B. Structural and optical properties of GaAs and InAs for doping Sb under the effect of pressure and temperature: DFT and EPM investigations. Opt Quant Electron 54, 807 (2022). https://doi.org/10.1007/s11082-022-04203-8
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DOI: https://doi.org/10.1007/s11082-022-04203-8