Étude ab-initio des propriétés structurales et électroniques des chalcogènures de métaux de transition Cu2 SnS3

Abstract

Calculations of first principles are carried out to obtain the structural, electronic and optical properties of the ternary alloy Cu 2 SnS 3 . We applied the plane wave (PW) and pseudo- potential approach in the Framework of density functional theory (DFT) using generalized gradient approximation (GGA) and gradient approximation Of the Perdew-Burke-Ernzerhof (PBE). The results of the structural and electronic properties are in good agreement with the experimental values.