Exploration of photovoltaic properties towards efficient organic solar cells for Thieno[3,2-b]thiophene fused naphthalene core based acceptor derivatives

Abstract

Nowadays, researchers are interested in developing efficient photovoltaic (PV) materials to fulfill the demand of advanced technology. Herein, a series of A-π-A configured fused ring chromophores (PTTD2-PTTD9) was designed by structural modulation of peripheral acceptor entities via PTTR1. The theoretical approach comprising DFT functional i.e., M06/6-311G(d,p) was used to acquire valuable information involving their chemical, photonic, structural and electronic properties. The structural modulation disclosed considerable electronic influence on HOMO and LUMO for all the derivatives with reduced band gaps. All the designed chromophores showed wider absorption spectra of 722.09–778.69 nm with small energy difference range (2.07–2.23 eV) as compared to the reference compound (709.82 nm) with energy difference (2.26 eV). Moreover, comparable Voc values as well as less reorganization energies were observed in all the derivatives. Interestingly, PTTD8 was revealed to be the leading candidate due to its least energy gap, highest softness and lowest value of binding energy possessing remarkable bathochromic shift among all the derivatives. These fused chromophores with A-π-A architecture might be considered as potential competitors in efficient photovoltaic materials in the future.