Publication
Title
Extended homologous series of Sn-O layered systems : a first-principles study
Author
Abstract
Apart from the most studied tin-oxide compounds, SnO and SnO2, intermediate states have been claimed to exist for more than a hundred years. In addition to the known homologous series (Seko et al., 2008 [27]), we here predict the existence of several new compounds with an O concentration between 50% (SnO) and 67% (SnO2). All these intermediate compounds are constructed from removing one or more (101) oxygen layers of SnO2. Since the van der Waals (vdW) interaction is known to be important for the SnSn interlayer distances, we use a vdW-corrected functional, and compare these results with results obtained with PBE and hybrid functionals. We present the electronic properties of the intermediate structures and we observe a decrease of the band gap when (i) the O concentration increases and (ii) more SnO-like units are present for a given concentration. The contribution of the different atoms to the valence and conduction band is also investigated.
Language
English
Source (journal)
Solid state communications. - New York, N.Y.
Publication
New York, N.Y. : 2016
ISSN
0038-1098
Volume/pages
243(2016), p. 36-43
ISI
000381544200007
Full text (Publishers DOI)
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UAntwerpen
Faculty/Department
Research group
Publication type
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Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 25.06.2016
Last edited 15.05.2017
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