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Ab Initio Study of The Properties of The Chalcopyrites AgInS2, AgInSe2 and AgInTe2

Abstract

Omehe N. N., and Ehika S.

AgInS₂, AgInSe₂ and AgInTe₂ are materials with Chalcopyrite structure whose properties have been studied using the pseudopotential method within the density functional theory (DFT) framework. The LDA+U scheme together with the projector augmented wave (PAW) were used for the electronic band structure calculations, while the norm-conserving pseudopotentials were used for the structural optimizations. The results of the investigations predicted the materials AgInS₂, AgInSe₂ and AgInTe₂ to be semiconductors with energy band gap value of 1.77 eV, 1.63 eV and 1.29 eV respectively. The total density of states and their corresponding partial density of states were also computed. The In-s state was the dominant state in the conduction band for all the materials while the S-p, Se-p and Te-p states dominated the valence band preceding the Fermi level.