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

摘要

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