Structural, and electronic properties of ZnX (X = S, Se, Te) by first-principles calculation

The structural and electronic properties of wurtzite ZnX (X=S, Se, and Te) alloys have been explored through a highly accurate method that is Full Potential Linear Augmented Plane Wave (FP-LAPW). The framework of WIEN2k has been employed based on density functional theory. In order to enhance bandgap calculation and structure optimization, the newly-developed potential that is called modified Becke Johnson (mBJ) was used as the exchange-correlation interaction beside generalized gradient approximation (GGA). The lattice constant and bulk modulus results were close to experimental values and better than the earlier theoretical results. The mBJ findings for electronic properties were consistent with the experimental results. A direct gap (Γ-Γ) of energies have been obtained for these compounds of about 3.672 eV, 2.722 eV, 2.270 eV of ZnS, ZnSe and ZnTe, respectively. Present theoretical predictions may contribute towards the development of experimental studies on these compounds for optoelectronic devices.