Symmetrical end-capped molecular engineering of star-shaped triphenylamine-based derivatives having remarkable photovoltaic properties for efficient organic solar cells

Abstract

In the present research work, four novel triphenylamine (TPA)-based acceptor molecules have been architectured to step up the solar efficiency of organic solar cells. The four designed molecules abbreviated as T1-T4 have a common TPA donor core and different strong electron pulling peripheral acceptor groups connected through thiophene spacers. Computational simulations of T1-T4 were performed to compute and compare their optoelectronic properties with well-known reference molecule S(TPA-DPP) designated as R in the current project. For geometric optimizations of designed molecules, MPW1PW91 functional along with a basis set of 6-31G (d, p) was enforced. Assessment of the optoelectronic features of newly reported 3-D molecules (T1-T4) has been executed through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) computations. Transition density matrix (TDM) and density of state (DOS) evaluations were performed for the investigation of exciton dynamics and electronic contribution between two states. All the derived molecules exhibited admirable photovoltaic features when compared to that of the reference molecule. Amidst all these newly modified molecules, T3 manifested itself as the finest candidate having the least energy band gap (1.84 eV) and the highest λ_max (865 nm) in dichloromethane solvent. Also, T1 molecule has the lowest hole reorganization energy (0.0036 eV) value. These designed candidates (T1-T4) confirm that peripheral acceptor tempering is an effectual approach for the attainment of the desirable optoelectronic properties.

Keywords: DOS; FMO; Optoelectronic properties; Renewable energy sources; TDM; Triphenylamine.