Wide band gap photovoltaic polymers have been attracted much attention due to their applications in efficient tandem and ternary photovoltaic cells. In order to improve the performance of the solar cell, the information on the energy and geometric structures are essential. We performed density functional theoretical (DFT) calculations on the repeat units of copolymers containing fluorinated phenylene and benzothiadiazole. Effect of introducing fluorine substituents were examined and compared with the experimental results. The position of HOMO and bandgap of the polymers show excellent correlation between the experimental results.

Density functional theoretical study on the repeat units of benzothiadiazole and fluorinated phenylene-based wide band gap copolymers

2019 Spring National Meeting

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