Theoretical study of structures and properties of some silole compounds

Abstract

Structures and properties of some oligomer silole compounds have been studied using the Density Functional Theory (DFT) at B3LYP/6-31++G(d,p) levels. We have identified 32 stable geometries with some important properties such as band gap, UV-Vis spectroscopy. The band gaps of these siloles range from 2.0 to 3.0 eV, which can promise that the siloles are potential materials for semiconductor and luminescence.