Ab-initio Study of Structural, Electronic and Optical Properties of ZnTe at Wurtzite and Zinc Blende Phases

Mohamed Aazi, E. Atmani, N. Fazouan, Ibrahim Bziz, A. Es-smairi
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引用次数: 1

Abstract

Zinc Telluride is a semiconductor of the family II-IV. It is used in the photovoltaic industry for solar cells as back-surface filed layer, and as p-semiconductor in PIN diode structures. The structural, electronic and optical properties of zinc blende and wurtzite phases of the ZnTe were studied using the DFT method implemented in the WIEN2k code. the stack of methods and approximations available within the code WIEN2k such as 2Doptimize, TB-mBJ and PBE were used to optimize structural properties and then calculate the electronic and the optical properties. The zinc blende ZnTe appears to be the most stable at room temperature due to its lowest energy. The results for structural, electronic and optical fit within the ranges of the existing experimental and other theoritical methods
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锌钛在纤锌矿和闪锌矿相的结构、电子和光学性质的从头算研究
碲化锌是II-IV族半导体。它在光伏工业中用作太阳能电池的背表面电场层,并在PIN二极管结构中用作p半导体。采用WIEN2k代码实现的DFT方法研究了ZnTe的闪锌矿相和纤锌矿相的结构、电子和光学性质。利用WIEN2k代码中提供的2Doptimize、TB-mBJ和PBE等方法和近似方法对结构性能进行优化,然后计算电子和光学性能。锌闪锌矿ZnTe由于其能量最低,在室温下表现出最稳定的特性。结构、电子和光学的结果在现有的实验和其他理论方法的范围内拟合
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