Semiconductor Physics, Quantum Electronics & Optoelectronics. 2017. V. 20, N 1. P. 019-025.

Electronic structure of Ag8GeS6
D.I. Bletskan, I.P. Studenyak, V.V. Vakulchak, A.V. Lukach

Uzhhorod National University 54, Voloshin str., 88000 Uzhhorod, Ukraine E-mail:

Abstract. For the first time, the energy band structure, total and partial densities of states of Ag8GeS6 crystal were calculated using the ab initio density functional method in LDA and LDA+U approximations. Argyrodite is direct-gap semiconductor with the calculated band gap width Egd = 1.46 eV in the LDA+U approximation. The valence band of argyrodite contains four energy separated groups of occupied subzones. The unique feature of electron-energy structure of Ag8GeS6 crystal is the energy overlapping between the occupied d-states of Ag atoms and the delocalized valence p-states of S atoms in relatively close proximity to the valence band top.

Keywords: argyrodite, electronic structure, density of states, density functional theory, spatial distribution of valence charge, chemical bond.

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