Electronic and optical response of photovoltaic semiconductor ZrSxTe2-x

Abstract

We have investigated the role of Te doping in ZrSxTe2-xusing the most accurate modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave method (FP-LAPW). It is found that more concentration of Te reduces the bandgap and thereby semiconductor behavior of ZrSxTe2-x. The optical properties, namely, dielectric constants and absorption coefficients are also deduced using FP-LAPW-mBJ method. The optical properties are explained to highlight role of ZrSxTe2-xin photovoltaic applications.