Advanced band structure and optical properties of disordered ZnCdTe2 within mBJLDA approach

Abstract

An ab-initio report on the electronic, structural and optical properties of pristine and disordered ZnCdTe2 compound is presented. For the exchange-correlation potential, modified Becke Johnson potential (mBJ) have been used to estimate the improved band gap of ZnCdTe2-xSex (x = 0, 0.125) over generalized gradient approximation (GGA). The optical response has been explained in terms of various electronic transition. A clear anisotropy for dielectric function response is observed along basal plane and z-axis in pristine and disordered ZnCdTe2. Further Se-disorder onsets the increased optical transitions after fundamental absorption as evident from imaginary part of dielectric function ( ) ( 2   ) spectra.