Structural, electronic, and optical properties of ZnO1-xSex alloys using first-principles calculations

doi:10.1088/1674-1056/22/8/087301

Abstract The structural, electronic, and optical properties of binary ZnO, ZnSe compounds, and their ternary ZnO_1-xSe_x alloys are computed using the accurate full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method in the rocksalt (B1) and zincblende (B3) crystallographic phases. The electronic band structures, fundamental energy band gaps, and densities of states for ZnO_1-xSe_x are evaluated in the range 0≤ x ≤ 1 using Wu-Cohen (WC) generalized gradient approximation (GGA) for the exchange-correlation potential. Our calculated results of lattice parameters and bulk modulus reveal a nonlinear variation for pseudo-binary and their ternary alloys in both phases and show a considerable deviation from Vegard's law. It is observed that the predicted lattice parameter and bulk modulus are in good agreement with the available experimental and theoretical data. We establish that the composition dependence of band gap is semi-metallic in B1 phase, while a direct band gap is observed in B3 phase. The calculated density of states is described by taking into account the contribution of Zn 3d, O 2p, and Se 4s, and the optical properties are studied in terms of dielectric functions, refractive index, reflectivity, and energy loss function for the B3 phase and are compared with the available experimental data.

Keywords: density functional theory alloys structural electronic optical properties

Received: 17 October 2012
Revised: 25 December 2012
Accepted manuscript online:

PACS:	73.20.At	(Surface states, band structure, electron density of states)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

Fund: Project partially supported by HEC, Pakistan.

Corresponding Authors: Fayyaz Hussain
E-mail: fiazz hussain@yahoo.com

Cite this article:

Muhammad Rashid, Fayyaz Hussain, Muhammad Imran, S A Ahmad, N A Noor M U Sohaib, S M Alay-e-Abbas Structural, electronic, and optical properties of ZnO_1-xSe_x alloys using first-principles calculations 2013 Chin. Phys. B 22 087301

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Structural, electronic, and optical properties of ZnO1-xSex alloys using first-principles calculations

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Structural, electronic, and optical properties of ZnO_1-xSe_x alloys using first-principles calculations