密度泛函理论研究有机太阳能电池界面的激子分离及电荷转移速率：DR3TBDT/PC60BM 体系
Density Functional Theory Study on the Exciton Separation and the Rate Constant of the Charge Transfer at DR3TBDT:PC60BM Interface in Organic Solar Cell

选择DR3TBDT/PC60BM体系为模型，采用量子化学中的DFT方法，我们分别计算了孤立的给受体分子以及复合物的基态结构性质、吸收性质、激发态电荷转移，并通过Rehm-Well表达式，Marcus理论的双势阱、双球棍模型以及广义的Mulliken-Hush (GMH) 模型分别计算了电子转移和电荷重组过程中的Gibbs自由能变、内外重组能以及电子耦合，最后通过Marcus电子转移速率方程得出了界面的电荷转移和重组速率，从动力学角度为新材料的设计提供了理论表征手段。
We selected the DR3TBDT/PC60BM system as model and theoretically investigated the ground state properties, absorption properties, excited state charge transfer of free molecules and complex, and calculated the Gibbs free energy change, reorganization energy and electron coupling occurring in charge dissociation and recombination process through Rehm-Well expression, four point method and “two-sphere model” as well as Generalized Mulliken-Hush (GMH) model. Finally, the rate constant of interface charge dissociation and recombination were calculated by means of semiclassical Marcus rate expression. This work provide a theoretical characterization approach for the design of new materials from the dynamics viewpoint.