Exploring the potential of tetraazaacene derivatives as photovoltaic materials with enhanced photovoltaic parameters

A series of D-pi-A type molecules have been designed for their potential use in organic photovoltaic devices. Photovoltaic and optoelectronic characteristics of newly designed molecules have been explored by comparing with a reference molecule R comprising of the central core (2,3,8,9-tetrakis(thiophen-2-ylethynyl)-5,7,10,12-tetrakis((trimethylsilyl)ethynyl)pyrazino[2,3-b]phenazine) and pi-bridge (thiophene). The end groupsare (2-(2-ethylidene-3-oxo-2,3-dihydro-1H-inden-1 ylidene)malononitrile), (2-ethylidenemalonitrile), (methyl 2-cyanoacrylate) and (3-methyl-5-methylene-2-thioxothiazolidin-4-one) in the newly designed molecules. Among the investigated molecules M1 and M2 exhibit a broad absorption range of 627 and 626 nm with respect to the reference. All the designed molecules exhibited a lower bandgap as compared to R which indicates a better transfer of electron density from highest occupied molecular orbital (HOMO) to lowest unoccupied molecular orbital (LUMO). The reorganization energy values show that all designed molecules have efficient charge transport capability. This study proves that end-capped acceptor modification is an effective strategy for designing optimistic molecule for high performance future organic solar cells fabrication.

Automated summary

A series of D-pi-A type molecules have been designed for potential use in organic photovoltaic devices. The newly designed molecules show a broad absorption range and lower bandgap compared to the reference molecule, indicating better electron density transfer capability. All designed molecules exhibit efficient charge transport capability, proving that end-capped acceptor modification is an effective strategy for designing high-performance organic solar cells in the future.