DFT Study of Structural, Electronic and Optical Properties of ZnS Phases

Abstract

In this work, we compare the structural, electronic and optical properties of the three most common phases (wurtzite, zinc blende, rocksalt) of ZnS by adopting the Density Functional Theory (DFT) implemented in the Wien2k code. We used the generalized gradient approximation (GGA-PBE) and the modified Becke-Johnson potential (TB-mBJ) to calculate the various properties. This study shows that ZnS phase wurtzite is thermodynamically stable, the phase blende and wurtzite present the same electronic and optical properties. These results are in agreement with experimental data.