Effect of van der Waals interaction on the properties of SnS2 layered semiconductor

摘要

Nowadays, dispersion correction applied on layered semiconductors is a topic of interest. Among the known layered semiconductors, SnS2 polytypes are wide gap semiconductors with a van der Waals interaction between their layers, which could form good materials to be used in photovoltaic applications. The present work gives an approach to the SnS2 geometrical and electronic characterization using an empirical dispersion correction added to the Perdew–Burke–Ernzerhof functional and subsequent actualization of the electronic charge density using the screened hybrid Heyd–Scuseria–Ernzerhof functional using a density functional code. The obtained interlayer distance and band-gap are in good agreement with experimental values when van der Waals dispersion forces are included.