Computational Insight into Electronic, Optical and Photophysical Properties of Small Compounds for Solar Cell Applications

Abstract

Thiophene-based small molecules COMP.1 and COMP.2 are explored for optical, electronic and photophysical properties by using theoretical approach. The density functional theory (DFT) at B3LYP/6-31G** level of theory is used to optimize both molecules COMP.1 and COMP.2 at ground state, while for excited state, the time-dependent DFT (TD-DFT) is utilized at the same level of theory. The optoelectronic and photophysical parameters specify that these materials would be good charge transport materials. Computed global reactivity descriptors indicate that COMP.2 T is more stable exhibiting smaller chemical reactivity. High electron mobility of COMP.1 as 0.78[Formula: see text]cm[Formula: see text]V[Formula: see text]s[Formula: see text] revealing that COMP.1 might be good n-type material. COMP.1 has been anticipated to be a decent n-type material as compared to COMP.2 and might be good material for solar cell applications.