Silole-Based Nickel Bisdithiolene Complexes: A Theoretical Design for Optoelectronic Applications

Abstract

A series of silole-based nickel bisdithiolene complexes were designed and theoretically studied. The electronic, optical, and charge transport properties of these complexes were investigated using density functional theory methods with the PBEPBE functional. Very small band gaps and broad absorption spectra extending to the near infrared region, special characteristics of nickel bisdithiolene complexes, were also observed for the silole-based complexes. Modifications of the structures of these complexes result in several complexes with suitable energy levels for applications in both p- and n-channel field effect transistors (FETs). The very small highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap in some complexes allows them to be used in ambipolar FETs along with the fact that the HOMO and LUMO levels are close to the work function of electrodes. Possible applications of the silole-based complexes designed in thin film solar cells and dye sensitized solar cells were a...