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Characterization of Electronic Properties of Potassium Chalcogenides Using First Principles Method

Hitesh Swarnkar and Gunjan Arora

In this paper, we report the electronic properties of potassium chalcogenides K2X (X = S and Se) using various DFT schemes within the frame work of linear combination of atomic orbitals approach. These compounds show indirect band gap with conduction band minima at Γ point and valence band maxima at X and L point for K2S and K2Se, respectively. The relative nature of bonding in these chalcogenides is explained in terms of Mulliken’s population analysis, which shows that the amount of charge transfer from K to chalcogen atom increases as we move from S → Se, so the ionicity increases or covalency decreases from K2S → K2Se.