Electronic structure of amorphous germanium sulphides

First-principles calculations results are presented for the electronic structures of amorphous and liquid Ge–S. Model cluster calculation of the density of states using a geometry similar to that of the crystalline state coordination in GeS 2 can reproduce the peak structure of the experimental vale...

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Bibliographic Details
Published in:Journal of non-crystalline solids 2002-10, Vol.312, p.566-569
Main Author: Hachiya, Kan
Format: Article
Language:English
Subjects:
Amorphous semiconductors, metallic glasses, glasses
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron states
Electronic structure of disordered solids
Electronic structure of liquid metals and semiconductors and their alloys
Exact sciences and technology
Physics
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Summary:First-principles calculations results are presented for the electronic structures of amorphous and liquid Ge–S. Model cluster calculation of the density of states using a geometry similar to that of the crystalline state coordination in GeS 2 can reproduce the peak structure of the experimental valence band (VB) photoemission spectra. Conduction band densities of states are also calculated and their structure is interpreted together with the VB. The present calculations confirm that the states at the VB top are lone-pair states, and that the VB below them and the conduction band are bonding or anti-bonding states of the Ge–S bond. A definite shape of the molecular orbitals around the bandgap is also revealed.
ISSN:0022-3093
1873-4812
DOI:10.1016/S0022-3093(02)01781-7