中文摘要：

这试验性地被表明了二新 bisPC ₇₁ BM 异构体在器官的太阳能电池的力量变换效率上有重要影响。这里，理论调查被做揭示机制在后面从在执行房间的详细 photophysical 过程。结果证明异构体的水晶包装从电子联合主导地影响电子活动性因为尽管大小显然更大，计算活动性的电子转移，和趋势与试验性的大小一致。为从二异构体与的执行房间 poly (3-hexylthiophene ) 作为一个施主，激子分离收益也是不同的，这被发现，实质上表明那 stereometric 包装经由电子活动性和激子分离控制房间效率。而且，为低房间效率的原因被分析，并且可能的改进被建议。

英文摘要：

It has been experimentally demonstrated that the stereometric packings of two new bisPC71BM isomers have an important impact on the power conversion effi- ciency of organic solar cells. Here, a theoretical investi- gation is made to reveal the mechanism behind from detailed photophysical processes in performed cells. The results show that the crystal packings of isomers affect the electron mobilities dominantly from the electronic cou- pling for electron transfer, and the trends of calculated mobilities are consistent with experimental measurements although the magnitudes are obviously larger. For the performed cells from two isomers with poly（3-hexylthio- phene） as a donor, it is found that the exciton dissociation yields are also different, manifesting that stereometric packings essentially control the cell efficiency via both electron mobilities and exciton dissociation. Furthermore, the reasons for low cell efficiencies are analyzed, and possible improvements are suggested.