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

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

中国物理B ›› 2013, Vol. 22 ›› Issue (8): 87301-087301.doi: 10.1088/1674-1056/22/8/087301

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

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

Muhammad Rashid^a, Fayyaz Hussain^a, Muhammad Imran^a, S A Ahmad^a, N A Noor M U Sohaib^b, S M Alay-e-Abbas^d

a Department of Physics Simulation Laboratory, the Islamia University of Bahawalpur, 63100, Pakistan;
b Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore, Pakistan;
c Department of Physics, GC University Faisalabad, Allama Iqbal Road, Faisalabad 38000, Pakistan;
d Lahore Development Authority, 54590 Lahore, Pakistan

收稿日期:2012-10-17 修回日期:2012-12-25 出版日期:2013-06-27 发布日期:2013-06-27
基金资助:
Project partially supported by HEC, Pakistan.

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

Muhammad Rashid^a, Fayyaz Hussain^a, Muhammad Imran^a, S A Ahmad^a, N A Noor M U Sohaib^b, S M Alay-e-Abbas^d

a Department of Physics Simulation Laboratory, the Islamia University of Bahawalpur, 63100, Pakistan;
b Department of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore, Pakistan;
c Department of Physics, GC University Faisalabad, Allama Iqbal Road, Faisalabad 38000, Pakistan;
d Lahore Development Authority, 54590 Lahore, Pakistan

Received:2012-10-17 Revised:2012-12-25 Online:2013-06-27 Published:2013-06-27
Contact: Fayyaz Hussain E-mail:fiazz hussain@yahoo.com
Supported by:
Project partially supported by HEC, Pakistan.

摘要/Abstract

摘要： 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.

关键词: density functional theory, alloys, structural, electronic, optical properties

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.

Key words: density functional theory, alloys, structural, electronic, optical properties

中图分类号: (Surface states, band structure, electron density of states)

73.20.At

78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

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[J]. 中国物理B, 2013, 22(8): 87301-087301.

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

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

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