The First Principle study of Ground State Properties of Chalcopyrites of the type CuXTe2(where X= Al, Ga, In) using DFT

Abstract

In pursuit of greener sources of energy, we have probed the ground state properties of the ternary chalcopyrites of the type CuXTe2(where X= Al, Ga, In) using DFT. We have used the Wien2k code in our studies to realise the FP-LAPW (full-potential linearized augmented plane wave method) method within DFT. Our study found them to be direct band gap compounds. We calculated various physical parameters like structural parameters, electrical properties like DOS, band gap, optical properties like absorption, reflectivity,refractive index, etc. and calculated values matched to a great extent with the experimental values. They are found to be the potential candidates to be used as photo voltaic materials because of their suitable optical properties.