A computational study on none-fullerene halogen substituted subPC

• 1、College of Materials and Energy,Southwest University,Chongqing,400715

Abstract：In the field of organic photovoltaic materials, fullerene , a acceptor, whose properties stuck in bottleneck due to its weak absorption at the visible range and severe performance degradation. None-fullerene acceptorhas been proved of attaining 16.02% conversion in a reaction. Boron subphthalocyanine chloride, a material with excellent organic photoelectric small molecule, which is able to be a better performance of none-fullerene acceptor when its twelve hydrogen atoms at the edge are replaced by halogen atoms. In this research, H in the third, sixth, twelfth position of SubPC , is replaced by three elements, F,Cl,Br then analyze the permittivity , exciton binding energy, frontier molecular orbitals, exciton binding energy and absorption spectrum. The results show that the 6-substituted phase has a relative dielectric constant of 0.1 to 0.2 higher than the 3 and 12 substitutions, and the exciton binding energy is at most 0.5 eV lower. The LUMO value in the halogen substitution decreases as the number of substitutions increases. In the absorption spectrum, the absorption capacity of 6 substitution is similar to that of 12 substitution, which is higher than 3 substitution. The overall performance of F is worse than that of Cl and Br. In summary, Br6-SubPC and Cl6-SubPC are better acceptor materials in these substitution methods.

Keywords： Physical Chemistry TDDFT non-fullerene receptor SubPC relative permittivity exciton binding energy