BTCN侧链工程对其光伏性能影响的理论研究

Organic solar cell is one of candidates for next generation of solar cells, which are of great significance to the sustainable development of human society. Among the active-layer materials of organic solar cells, side alkyl chains have important effects on their photovoltaic properties such as planarity, electronic structure, and morphology and stacking mode. In order to study the effects of different positions and quantity of side chain substitutions on the photovoltaic performance of A-D-A high-performance BTCN materials, six different side alkyl chain substitutions have been systematically designed. And their geometric parameters, and ground-state and excited state properties are studied by using reliable density functional theory and time-dependent density functional theory. The results show that the position and number of side chain substitutions have a great impact on the photovoltaic performance of BTCN series: it can make the absorption spectrum red-shifted, reduce the exciton binding energy and electrostatic potential values. The data confirms that the newly designed BTCN-S1 molecule is a good donor material and BTCN-S2 molecule may be a promising acceptor.