Effect of doping Si on the structural, electronic and optical properties  of GaAs nanostructures

Bigmoradi, M; Shafieigol, H

doi:10.47176/ijpr.20.3.37611

Effect of doping Si on the structural, electronic and optical properties of GaAs nanostructures

Document Type : Original Article

Authors

M Bigmoradi

H Shafieigol

Department of Physics, Faculty of Science, Sistan and Baluchestan University, Zahedan

https://doi.org/10.47176/ijpr.20.3.37611

Abstract

In the recent years, with advances in material growth, there has been a considerable interest in the compound semiconductors of group III-V, in particular GaAs. Silicon (Si) is the most suitable substance for the n-gallium arsenide type [1]. In this study, the structural and electron properties of Ga₆As₄H₁₀ and Ga₆As₃SiH₁₀ nanocrystals are investigated using the quasi-potential and density functional formulation (DFT) method and with the approximation of LDA in the quantum espresso package. The results of the calculations show that the larger the size of the nanocrystal, the more the decrease of band gap. By replacing the Si atomic impurity by the As atom in the Ga₆As₄H₁₀ nanocrystal, the energy gap becomes smaller than the non-degenerate state, and the fermi level approaches the edge of the conduction band, in which the Ga₆As₃SiH₁₀ nanocrystal is a n-type semiconductor. The charge density of the charge around the atoms shows an ion-covalent bond between Si and Ga atoms. In this study, the optical properties of gallium arsenide nanocrystals have been investigated; calculations are performed with single-particle approximation. Gusin software is also used to obtain the optical spectrum of the nanocrystal. The optical spectrometry for gallium arsenide nanocrystals shows the transition to blue.

Keywords

n-type impurity

gallium arsenide nanocrystal

density functional theory

electron properties

R H Thomas, DAGSI ,"Optical properties of Ge, GaAs, GaSb, InAs, and InP at elevated temperatures" Theses and Dissertations 2169 (2010) 47.

T Chavanapvanee, " Impurity doping effect in compound semiconductors", Waseda University Graduate School of Science (2007) 645.

J I Pankove, " Optical Processes in Semiconductors", New York, (1971) 456.

A D Becke, phys. Rev. A 38 (1998) 3098.

J Kohanoff, School of Mathematics and Physics, Queens University Belfast (2006) 351.

O.Auciello, J F Scott, R Ramesh, "Simulation of photonic bandgap", Northren optics conference proceedings (1998) 51.

N N, Anua, R Ahmed, M A Saeed, A Shaari and, B U Haq," DFT investigations of structural and electronic properties of gallium arsenide (GaAs)", AIP Conference Proceedings 1482 (2012) 64.

A D Becke, phys. Rev A 38 (1998) 3098.

I D Yacouba, D T Sibiri, M Yuriy, K Bethuel, F Lashounda, and B Diola",Accurate Electronic, Transport, and Bulk Properties of Gallium Arsenide (GaAs)" NSF (2010-2015) 34.

10. H A ShafieiGol and H A Najari, JNS 4 (2014) 325.

11. M I Ziane, Z Bensaad, B Labdelli, and H Bennacer,"First-principles study of structural, electronic and optical properties of III-arsenide binary GaAs and InAs, and III-nitrides binary GaN and InN: Improved density-functional-theory Study", Sensors & Transducers (2014) 374.

12. F Iori and S Ossicini, Physica E 41 (2009) 939.

13. V Igor, O Serdar and, R Ch, James," Ab initio absorption spectra of gallium arsenide clusters", Department of Chemical Engineering and Material Science, Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota (1999) 54.

14. D L Hansen, O,Hemmers, H Wang, D W Linde, P Focke, I A Sellin, C Heske, H S Chakraborty, P C Deshmukh and S T Manson, The American Physical Societ (1999) 756.

15. J E Sipe, The American Physical Society (1993) 705.

16. D J Cioslowski, Gaussian 09, Revision A.02, Gaussian, Inc, Wallingford CT (2009).

17. R Habibpour, R Vaziri, " Computational and theoretical study of electronic, spectroscopic and chemical properties of (ZnO)n (n≤4) nanoclusters" Technology (IROST), P.O. Box 33535111, Tehran, Iran (2015) 212.