Structure, electronic properties of AlAs using first-principles calculations
Sansabilla Bouchareb, Rachid Tigrine
download PDFAbstract. Density functional theory has been used to study the structural and electronic properties of AlAs using generalized gradient approximation implemented through the WIEN2k code by the local density (LDA), generalized gradient approximations (GGAPBE), and generalized gradient approximation is given by Perdew-Burke-Ernzerhof (GGAPBE Sol) methods .The AlAs’s cubic structure is mechanically stable in the Fd-3m space group and exhibits semi-conducteur behavior with a 2.259 eV indirect energy band gap (EG) along the Г-Χ. The optimized lattice is constant (a0=5,6605Å). The properties suggest that the material is also suitable for use as a photoconductor such as diodes, laser diode, optoelectronic devices, and such as light emitting diodes.
Keywords
Electronic Properties, Local Density, Generalized Gradient Approximations, Generalized Gradient Approximation Given by Perdew-Burke-Ernzerhof
Published online 8/10/2023, 8 pages
Copyright © 2023 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA
Citation: Sansabilla Bouchareb, Rachid Tigrine, Structure, electronic properties of AlAs using first-principles calculations, Materials Research Proceedings, Vol. 31, pp 204-211, 2023
DOI: https://doi.org/10.21741/9781644902592-22
The article was published as article 22 of the book Advanced Topics in Mechanics of Materials, Structures and Construction
Content from this work may be used under the terms of the Creative Commons Attribution 3.0 license. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
References
[1] Annane F, Meradji H, Ghemid S and Hassan F E H 2010 Comput. Mater. Sci. 50 274
Phys. B 22 026201. https://doi.org/10.1088/1674-1056/22/2/026201
[2] Rehamn G, Shafiq M, Saifullah M, Ahmad M, Asadadabadi S J, Maqbool M et al 2016 J. Electron. Mater. 45 3314; DOI: https://doi.org/10.1007/s12034-018-1702-3
[3] Ziane M I, Bensaad Z, Labdelli B and Bennacer H 2014 Sens. Transducers J. 27 374. https://doi.org/10.1063/1.5006170
[4] Ferreira L, Wei S H and Zunger A 1998 Phys. Rev. B 40 3197 Phys. Rev. B 40, 3197 – Published 15 August 1989. https://doi.org/10.1103/PhysRevB.40.3197
[5] D. Singh, Planes Waves, Pseudo-Potentials and the LAPW Method, Kluwer Academic Publishers, Boston, Dortrecht, London, 1994. Hieder Al-Shami, Ahmed M. Salah, Mohamed Fathy Adel Ali Open Journal of Modern Neurosurgery Vol.10 No.3, May 8, 2020. https://doi.org/10.4236/ojmn.2020.103034
[6] J.P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54 (1996) 16533. Received 14 February 1996. https://doi.org/10.1103/PhysRevB.54.16533
[7] J.P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865. Received 21 May 1996. https://doi.org/10.1103/PhysRevLett.77.3865
[8] R.G. Greene, H. Luo, T. Li, A. Ruoff, Phys. Rev. Lett. 72, 2045 (1994) High pressure structural study of AlSb to 50 Gpa. https://doi.org/10.1016/0022-3697(94)00231-2
[9] B. Monemar, Phys. Rev. B 8, 5711 (1973) . Received 7 May 1973. https://doi.org/10.1103/PhysRevB.8.5711
[10] Joyce J H, Docherty C J, Gao Q, Tan H H, Jagadish C, Hughes, J L et al 2013 Nanotechnology 24 214006. https://doi.org/10.1007/s12034-018-1702-3
[11] Garriga M, Lautenschlager P, Cardona M and Ploog K 1987 Solid State Commun. 63 157 Journal of Applied Physics 42, 3499 (1971). https://doi.org/10.1063/1.1660760
[12] Adachi S 1987 Phys. Rev. B 35 7454 Phys. Rev. B 35, 7454 – Published 15 May 1987 Received 10 November 1986. https://doi.org/10.1103/PhysRevB.35.7454
[13] Joyce J H, Docherty C J, Gao Q, Tan H H, Jagadish C, Hughes J L et al 2013 Nanotechnology 24 214006 Semiconductor Science and Technology, Volume 31, Number 10Citation Hannah J Joyce et al 2016 Semicond. Sci. Technol. 31 103003. https://doi.org/ 10.1088/0268-1242/31/10/103003
[14] Garriga M, Lautenschlager P, Cardona M and Ploog K 1987 Solid State Commun. 63 157. https://doi.org/10.1007/BF00615025
[15] Djurisic A B, Rakic A D, Kwok P C K, Li E H and Majewski M L 1999 J. Appl. Phys. 85 3638 Journal of Applied Physics 88, 2172 (2000). https://doi.org/10.1063/1.1305544
[16] Ahmed R, Hashemifar S J, Akbarzadeh H, Ahmad M and Aleem F 2007 Comput. Mater. Sci. 39 580. https://doi.org/10.1063/1.4757439
