Investigation of Structural and Electrical Properties of GaAs with Zinc-Blende Phase

Document Type : Research Paper

Author

Associate Professor, Shahid Chamran University

Abstract

In this paper, the electronic and band structure of GaAs in the zinc-blende phase are calculated making use of Full Potential Linear Augmented Plan Wave (FP-LAPW) method in the framework of density functional theory (DFT) by Wien2k software. The exchange and correlation potentials are calculated within the scheme of LDA, PBE and GGA approximations. The calculated band gap for GaAs with the best approximation PBE shows that there is a direct band gap at the Γ point, which is equal to 0.8eV; so, GaAs is semiconductor. The results show that the calculated electronic and structural properties of this composition, including lattice constant and compressibility derivative, are in good agreement with experimental and theoretical results obtained in others’ works.

Keywords


[1] Christensen N.E., “Electronic structure of GaAs under strain”, Physical.Review, B30،5753-5765(1984).
[2] Ivanova L. et al. “Direct measurement and analysis of the conduction band density of state in diluted GaAs1-xNx alloys” Physical Review, B82, 161201 (2010).
[3] Welker H.  and Naturforsch Z., Vol.7, 744-749 (1952).
[4]  Salehi H. and Karimzadeh E. Calculation of electronic structure of GaAs crystal by using first principle. Proceeding of 15th Seminar on Crystallography and Mineralogy, Iran, 2010. (in Persian)
[5] Dong Y. et al. “Band offsets of InGa/GaAs Hetrojunction by scanning tunneling spectroscopy”, Journal of applied physics,103,073704(2008).
[6] Anua N.N. et al., “Non-local exchange correlation functionals impact on the structural,electronic and optical properties of III-V arsenides”, Semicond. Sci. Technol. 28 (2013).
[7] Owolabi J.A., Onimisi M.Y., Abdu S.G.  and Olowomofe G.O.., “Determination of band structure of GaAs and AlAs using DFT”, Computational Chemisttry 4, 73-82 (2016).
[8] Richard S., Aniel F. and Fishman G., “Energy band structure of Ge,Si ,and GaAs”, Physical Review, B71, 169901E (2005).
[9] Perdew J.P., Chevary J.A., Vosko S. H., Jackson Koblar A., Pederson Mark R., Singh D. J., and Fiolhais Carlos,“Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation”, Physical Review, B46, 6671-6687 (1992).
[10] Blaha P. and Schwarz K., Wien2k, Vienna university of technology, Austria (2015).
[11] Perdew J.P.  and Wang Y., “Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation”, Physical Review, B33, 8800 (1986).
[12] Kohn W.and Sham L., Physical Review, A46, 1002 (1934).
[13] Perdew J.P.  and Zunger A., “Self-interaction correction to density-functional approximations for many-electron systems”, Physical Review, B23, 5048-5079 (1981).
[14] Prassides K.Y., Iwasa T.et.al., cond-mat/0102507 v128 feb (2001).
[15] Miotto R. and Srivastava G.and Ferraz A. C., “Role of generalized-gradient approximation in structural and electronic properties of bulk and surface of β-GaN and GaAs”, Physical Review, B59, 3008 (1999).
[16] Dalcoso A., Pasquarell A., Baldere Schi A.and Cas R.., “Generalized-gradient approximations to density-functional theory: A comparative study for atoms and solids”, Physical Review, B53, 1180 (1996).
[17] Levinshtein M.E.  and Rumyantsev S.L. , Handbook Series on Semiconductor Parameters, Vol.1, M. Levinshtein, S. Rumyantsev and M. Shur, ed., 77-103 (World Scientific, London, 1996).
[18] Dargys A.and Kundrotas J., Handbook on Physical Properties of Ge, Si, GaAs and InP, Vilnius (Science and Encyclopedia Publishers, 1994).