Calculation of defect formation energy of point defects in CdGa2Se4

Abstract

The presented main studies of point defects in CdGa2Se4 chalcopyrite are considered to quantify the formation energies of three possible models of Cd, Ga and Se vacancy defects using various local density approximation (LDA) and general gradient approximation (GGA) approximations. Using supercells with 56 atoms, interatomic distances were calculated both for an ideal cell and a supercell containing vacancies. It was found that interatomic distance does not change only in a supercell containing Ga vacancy. Investigation shows that the Ga vacancy has a high defect formation energy (DFE) among other intrinsic vacancies and is therefore unstable. We found that for all vacancies, [Formula: see text] charge states are favorable.