First-principles study of structural, electronic and optical properties of Zn_{1鈭?span style='font-style: italic'>x}Mg_xO ternary alloys using modified Becke-Johnson potential

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• 作者：Muhammad Rashid ; Fayyaz Hussain ; Muhammad Imran ; Gavin S. Abo ; S.A. Ahmad ; Yuan Ping Feng
• 关键词：Ab initio calculations ; Electronic structure ; Optical properties ; mBJ potential
• 刊名：Materials Science in Semiconductor Processing
• 出版年：February, 2014
• 年：2014
• 卷：18
• 期：Complete
• 页码：114-121
• 全文大小：5933 K

文摘

The structural, electronic and optical properties of binary ZnO, MgO and their ternary Zn_1鈭?em>xMg_xO alloys (0鈮?em>x鈮?) in zinc blende phase have been studied using the modified Becke-Johnson (mBJ) potential within the framework of density functional theory (DFT). Wu-Cohen (WC), PBE for solids (PBEsol) and Perdew-Burke-Ernzerhof (PBE) generalized gradient approximations (GGA) were also used to calculate the exchange-correlation and electronic band gap energies. The composition effect on lattice constants is analyzed. In addition, we found that the calculated band structures show that the crystal is a semiconductor with a direct band gap, and the contribution of Zn-3d and O-2p is prominent in the density of states (DOS). The dielectric function, refractive index, optical reflectivity, absorption and optical conductivity are predicted. Furthermore, the binary compound results are in agreement with existing experimental and theoretical values.