Improving the charge mobility and optoelectronic properties of indacenodithiophene-based small molecule acceptors is a key challenge to improving overall efficiency. In this current research, seven newly designed molecules (DT1-DT7) comprising the indacenodithiophene-based core are presented to tune energy levels, enhance charge mobility, and improve the photovoltaic performance of IDTV-ThIC molecules via density functional theory. All the molecules were designed by end-capped modification by substituting terminal acceptors of IDTV-ThIC with strong electron-withdrawing moieties. Among all the examined structures, DT1 has proved itself a superior molecule in multiple aspects, including higher λmax in chloroform (787 nm) and gaseous phase (727 nm), narrow band gap (2.16 eV), higher electron affinity (3.31 eV), least excitation energy (1.57 eV), and improved charge mobility due to low reorganization energy and higher excited state lifetime (2.37 ns) when compared to the reference (IDTV-ThIC) and other molecules. DT5 also showed remarkable improvement in different parameters, such as the lowest exciton binding energy (0.41 eV), leading to easier charge moveability. The improved open-circuit voltage of DT4 and DT5 makes them proficient molecules exhibiting the charge transfer phenomenon. The enlightened outcomes of these molecules can pave a new route to develop efficient organic solar cell devices using these molecules, especially DT1, DT4, and DT5.
© 2023 The Authors. Published by American Chemical Society.