The electronic structure of sns₂ and snse₂

Abstract

Abstract The energy bands of SnS 2 and SnSe 2 are calculated using the local empirical pseudopotential method. The form factors of the pseudopotential were adjusted in such a way that the calculations reproduce the experimental values of the fundamental gaps. The space group D of these compounds is studied in detail and a comparison is made between the recent calculation by Fong and Cohen and the present work. Prom the pseudo wavefunctions the charge distributions of electrons and holes are calculated.