Structural, Thermodynamic and Mechanical Properties of Zinc Telluride (ZnTe) in the Zincblende Structure

Abstract

The structural, thermodynamic mechanical properties of Zinc Telluride (ZnTe) in the Zincblende Structure were evaluated by applying the Density Functional Theory (DFT) based on the Pseudopotentials and Planewaves (PP-PW) method and executed with the Quantum Expresso computer code using various standard methods. Results obtained from the Generalized Gradient Approximation (GGA) calculations for elastic constants, lattice parameter, bulk modulus and its derivative. Shear Modulus, Poisson's ratio and Debye temperature were compared with the available theoretical results and experimental data. The comparison displayed slightly overestimated values by GGA when compared with the experimental results, confirming the efficiency of Quantum Expresso computer code in the computation of Structural, Mechanical and Thermodynamic Properties of ZnTe. Results further showed that ZnTe satisfied all cubic stability conditions, hence, it is structurally, mechanically, and thermodynamically stable at room temperature. Hence, these properties, collectively make Zinc Telluride in the zinc-blende phase a treasured material in the semiconductor industry, particularly for optoelectronic applications, where stability, durability and excellent performance are critical.

Keywords

• Zinc telluride; Thermodynamic properties; Zincblende Structure; Quantum Expresso computer code; Mechanical Properties