Extended homologous series of Sn–O layered systems: A first-principles study. (October 2016)

• Record Type: Journal Article
• Authors: Govaerts, Kirsten; Partoens, Bart; Lamoen, Dirk
• Is Part Of: Solid state communications. Volume 243(2016)
• Page Start: 36
• Page End: 43
• Publication Date: 2016-10
• Subjects: A. Layered structures -- A. Semiconductors -- C. Density functional theory -- C. Van der Waals functional; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2016.06.006
• Languages: English
• ISSNs: 0038-1098

Abstract

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 Sn–Sn 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. Abstract : Highlights: New extended series of Sn-O layered compounds. Correct description of structure with van der Waals functional resulting in more reliable energetics. Accurate band gap values from hybrid HSE calculations.