Electronic Structure of A¹BiS₂ Semiconducting Compounds

Abstract

Sulphur X-ray fluorescent K bands, X-ray absorption near the edge structure (K-XANES), and emission L2,3 bands are obtained in semiconducting A'BiS, (A' = Li, Na, K, Rb) sulphides. The electronic structure of the [BiS6l9-cluster, which is a fragment of the investigated compounds, is calculated by the self-consistent field X,-scattered wave (X,-SW) method. On the basis of a joint analysis of X-ray emission spectra the fine structure, the XANES data and the results of X,-SW calculation the energy band structure and the character of chemical bond in A'BiS2 type compounds is investigated. The origin of the anomalous increase of the energy gap in these compounds is established when the atomic number of alkaline metal increases.B nOJIynpOBOAHHKOBbIX CyJIb@BAaX A'BiS, (A' = Li, Na, K, Rb) IIOnyYeHbl PeHTreHOBCKBe Gnyopec-L2, nonocbI cepbr. MeTOAOM caMocornacoBamoro n o n~ X,-paccenHHbIx BOJIH paccsmasa 3 n e~-