Electronic structure of Ag8GeS6

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...

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Bibliographic Details
Published in:Semiconductor physics, quantum electronics, and optoelectronics quantum electronics, and optoelectronics, 2017-04, Vol.20 (1), p.19-25
Main Author: Bletskan, D.I.
Format: Article
Language:English
Subjects:
argyrodite
chemical bond
density functional theory
density of states
electronic structure
spatial distribution of valence charge
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Summary: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.
ISSN:1560-8034
1605-6582
DOI:10.15407/spqeo20.01.019