Title
Extended homologous series of Sn-O layered systems : a first-principles study Extended homologous series of Sn-O layered systems : a first-principles study
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Source (journal)
Solid state communications. - New York, N.Y.
Volume/pages
243(2016) , p. 36-43
ISSN
0038-1098
ISI
000381544200007
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/24df09/134037.pdf
Full text (open access)
https://repository.uantwerpen.be/docman/irua/0f0364/134037.pdf
E-info
https://repository.uantwerpen.be/docman/iruaauth/da816b/134037.pdf
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