Electronic structure of BiSeI clusters

The valence band (VB) energy levels of BiSeI crystals have been calculated and compared to the X-ray photoelectron spectra of SbSI crystals. A molecular cluster consisting of 20 molecules of BiSeI has been used to calculate the total VB density of states by the density functional theory (DFT) method...

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Bibliographic Details
Published inJournal of electron spectroscopy and related phenomena Vol. 164; no. 1; pp. 19 - 23
Main Authors Audzijonis, A., Gaigalas, G., Žigas, L., Pauliukas, A., Žaltauskas, R., Čerškus, A., Balnionis, D., Kvedaravičius, A.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.07.2008
Subjects
BiSeI
Molecular cluster
Structure of valence bands and core levels
Total density of states
Total density of states
BiSeI
Molecular cluster
Structure of valence bands and core levels
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Summary:The valence band (VB) energy levels of BiSeI crystals have been calculated and compared to the X-ray photoelectron spectra of SbSI crystals. A molecular cluster consisting of 20 molecules of BiSeI has been used to calculate the total VB density of states by the density functional theory (DFT) method. The spectrum of total VB density of states of the (BiSeI) 20 cluster weighted by atomic photoemission cross-sections has been compared with the experimental X-ray photoelectron VB spectrum of SbSI type crystals. The cluster model calculation has showed that the core level energy splitting depends on the difference of ionic charges of the same atoms at the edges of the (BiSeI) 20 cluster.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0368-2048
1873-2526
DOI:10.1016/j.elspec.2008.04.003