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AB INITIO Study of optoelectronic properties of spinel ZnAl 2O4 beyond GGA and LDA

Yousaf, Masood and Saeed, M. A. and Isa, Radzi and Rahnamaye Aliabad, H. A. and Noor, N. A. (2012) AB INITIO Study of optoelectronic properties of spinel ZnAl 2O4 beyond GGA and LDA. International Journal of Modern Physics B, 26 (32). ISSN 0217-9792

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Official URL: http://dx.doi.org/10.1142/S0217979212501986

Abstract

Electronic band structure and optical parameters of ZnAl2O4 are investigated by first-principles technique based on a new potential approximation, known as modified Becke-Johnson (mBJ). This method describes the excited states of insulators and semiconductors more accurately The recent direct band gap result by EV-GGA is underestimated by about 15% compared to our band gap value using mBJ-GGA. The value of the band gap of ZnAl2O4 decreases as follows: Eg(mBJ-GGA/LDA) > Eg(GGA) > Eg(LDA). The band structure base optical parametric quantities (dielectric constant, index of refraction, reflectivity and optical conductivity) are also calculated, and their variations with energy range are discussed. The first critical point (optical absorption's edge) in ZnAl2O4 occurs at about 5.26 eV in case of mBJ. This study about the optoelectronic properties indicates that ZnAl2O4 can be used in optical devices.

Item Type:Article
Uncontrolled Keywords:Physics
Subjects:Q Science > QC Physics
Divisions:Science
ID Code:46550
Deposited By: Haliza Zainal
Deposited On:22 Jun 2015 13:56
Last Modified:13 Sep 2017 15:40

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