Crystal structure and electronic spectrum of InGaSe2

Abstract

We report the synthesis and crystal growth of InGaSe₂. The crystals have been characterized by X-ray diffraction and InGaSe₂ has been shown to crystallize in tetragonal symmetry. Using first-principles density functional theory (DFT) calculations, we have found optimized lattice parameters and equilibrium atomic position coordinates of the compound semiconductor InGaSe₂. Based on the optimization results, we have calculated the band structure and the total and projected densities of states in InGaSe₂, found out the origin of its conduction and valence bands, and determined its band gap. Using the partial densities of states of its constituent atoms, we have evaluated the nature of the chemical bonding in InGaSe₂.