Comparison of theoretical and experimental electronic and optoelectronic properties of HPS compound

Abstract

We investigated electronic and optoelectronic properties of 1,1,2,3,4,5-Hexaphenyl-1H-silole (HPS) compound for different concentrations and for theoretical (B3LYP and CAM) and experimental methods. Optical parameters such as absorbance band edge, optical band gap and refractive index of the HPS were controlled by concentration. Optical band gap of the HPS decreases from 2.870 to 2.766 eV with increasing concentration. The refractive indices of the HPS were obtained for different concentrations, relations and methods. According to the results obtained, the two theoretical (B3LYP and CAM) results are in harmony with each other, and the experimental and theoretical-B3LYP results are closer to each other. This study contains important and interesting results, especially in terms of comparing the theoretical and experimental electronic and optoelectronic properties of the HPS compound. © 2020 IOP Publishing Ltd.