Extended homologous series of Sn-O layered systems : a first-principles studyExtended homologous series of Sn-O layered systems : a first-principles study
Faculty of Sciences. Physics
Electron microscopy for materials research (EMAT)
Condensed Matter Theory
2016New York, N.Y., 2016
Solid state communications. - New York, N.Y.
243(2016), p. 36-43
University of Antwerp
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 ), 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.