Development of fullerene free acceptors molecules for organic solar cells: A step way forward toward efficient organic solar cells

Publication date: Available online 3 June 2019Source: Computational and Theoretical ChemistryAuthor(s): Muhammad Ans, Khurshid Ayub, Shabbir Muhammad, Javed IqbalAbstractContinuous strides are being made to explore non-fullerene acceptors for organic solar cells. Here, optoelectronic properties of four new acceptor-donor-acceptor (A-D-A) type non-fullerene acceptor molecules are evaluated for their potential use in organic solar cells. The designed molecules contain indacenodithiophene (IDT) donor core connected with various acceptor groups through benzothiadiazole (BT) bridge unit. The designed molecules differ from each other in end-capped acceptor groups. The end-capped acceptors are 2-methylene-3-oxo-2,3-dihydroinden-1-ylidene) malononitrile (M1), 2,5,6-difluoro-2-methylene-3-oxo-2,3-dihydroinden-1-ylidene) malononitrile (M2), 2-methylene-2-H-indene-1,3-dione (M3), and 2,5-methylene-6-oxo-5,6-dihydrocyclopenta-c-thiphen-4-ylidene-malononitrile (M4). The optoelectronic properties are evaluated in comparison with the recently reported R which is structurally similar to the designed molecules. The reference compound R contains indacenodithiophene (IDT) donor core unit with 3-ethyl-d-ethylidene-2-thioxothiazolidin-4-one end capped acceptor group. The A-D-A acceptor molecules evaluated here exhibit proper frontier molecular orbital diagram to facilitate the charge mobility. M2, containing 2-(5,6-difluoro-2-methylene-3-oxo-2,3-dihydroinden-1-ylidene) malononitrile end-capped ac...
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research