Mabiala-Poaty, H.B.Douma, D.H.M'Passi-Mabiala, B.Mapasha, Refilwe Edwin2018-06-202018-09Mabiala-Poaty, H.B., Douma, D.H., M'Passi-Mabiala, B. & Mapasha, R.E. 2018, 'Structural and electronic properties of SnS2 stacked nanosheets : an ab-initio study', Journal of Physics and Chemistry of Solids, vol. 120, pp. 221-217.0022-3697 (print)1879-2553 (online)10.1016/j.jpcs.2018.04.026http://hdl.handle.net/2263/65184We present an ab-initio study of the structural and electronic properties of SnS2 stacked nanosheets using the standard LDA and GGA functionals as well as the newly developed variants of the non-local van der Waals (vdW) exchange correlation functionals, namely vdW-DF-revPBE and vdW-DF2-C09. We have examined different stacking configurations of the two, three and four SnS2 layers. The GGA-PBE functional fails to describe the interlayer binding energies and interlayer spacing of SnS2 nanosheets, while a good agreement is observed between the calculated and available experimental values when the van der Waals corrected functionals are used, mostly the vdW-DF2-C09. It is found that the interlayer interactions in the SnS2 films are not only vdW type but, the overlap of wave functions of neighboring layers have to be taken into account. We have observed a systematic reduction in the band gap with the increase in the number of stacked layers. This can be another way of controlling the band gap of SnS2 nanosheets as required for electronic devices.en© 2018 Elsevier Ltd. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Journal of Physics and Chemistry of Solids. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. A definitive version was subsequently published in Journal of Physics and Chemistry of Solids, vol. 120, pp. 211-217, 2018. doi : 10.1016/j.jpcs.2018.04.026.Density functional theory (DFT)NanosheetsVan der Waals exchange correlation functionalsElectronic structureTwo dimensional (2D) materialsSnS2Tin compoundsStructural and electronic propertiesStacking configurationsGeneralized gradient approximation (GGA)GGA functionalsLDA functionalsLocal density approximation (LDA)Interlayer spacingsInterlayer interactionsExperimental valuesWave functionsVan der Waals forcesSemiconducting tin compoundsIV-VI semiconductorsEnergy gapElectronic propertiesBinding energyPostprint Article