Fullerene acceptors widely used in the organic solar cells (OSCs) for over two decades with the highest photo-conversion efficiencies (PCEs). The interface between the donor (D) and acceptor (A) having benefited from the fullerenes’ ball-like conjugated structure which confirmed electron delocalization and strong electron-accepting as well as isotropic electron-transport capabilities. However, non-fullerenes (NFs) acceptor like IT4F changing the direction of the research related to OSCs due to its higher PCEs to date 14.2%. To understand the structure-property relationship and optoelectronic properties of the blends of wide bandgap benzodithiophene based conjugated polymers (PDTB) as donor and IT4F as acceptor, we used molecular dynamics simulation in conjunction with quantum chemical methods. We have employed GROMOS54A7 united atom force field. In our study, we have considered different blends of IT4F: PDTB and two different solvents namely water and chloroform. We have optimized the blend ratio of IT4F and PDTB. Our study will be able to explain the different possible orientations of the PDTB and stacking behavior of IT4F acceptor moiety.<br/><br/>

Revealing the optoelectronic properties of non-fullerene acceptors and benzodithiophene based polymer donors: Molecular dynamics simulation approach

2019 Fall National Meeting

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