Quantum chemical modification of indaceno dithiophene-based small acceptor molecules with enhanced photovoltaic aspects for highly efficient organic solar cells.

ABSTRACT: In this computational work, with the aim of boosting the ultimate efficiency of organic photovoltaic cells, seven small acceptors (IDST1-IDST7) were proposed by altering the terminal-acceptors of reference molecule IDSTR. The optoelectronic characteristics of the IDSTR and IDST1-IDST7 molecules were investigated using the MPW1PW91/6-31G(d,p) level of theory, and solvent-state computations were examined using time-dependent density functional theory (TD-DFT) simulation. Nearly all the investigated photovoltaic aspects of the newly proposed molecules were found to be better than those of the IDSTR molecule e.g. in comparison to IDSTR, IDST1-IDST7 exhibit a narrower bandgap (E _gap), lower first excitation energy (E _x), and a significant red-shift in

SUBMITTER: Rashid EU 

PROVIDER: S-EPMC9539724 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature