Ab-Initio calculations including Van der Waals interactions: the SnS2 layered material.

摘要: Tin disulfide SnS2 was recently proposed as a high efficiency solar cell precursor [1]. The aim of this work is a deep study of the structural disposition of the most important polytipes of this layered material, not only describing the electronic correlation but also the interatomic Van der Waals interactions that is present between the layers.The two recent implementations to take Van der Waals interactions into account in the VASP code are the self-consistent Dion et al.[2] functional optimized for solids by Michaelides et al [3] and the Grimme [4] dispersion correction that is applied after each autoconsistent PBE electronic calculation.