Atahan-Evrenk Sule, Aspuru-Guzik Alán
Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA, 02138, USA,
Top Curr Chem. 2014;345:95-138. doi: 10.1007/128_2013_526.
The theoretical prediction and characterization of the solid-state structure of organic semiconductors has tremendous potential for the discovery of new high performance materials. To date, the theoretical analysis mostly relied on the availability of crystal structures obtained through X-ray diffraction. However, the theoretical prediction of the crystal structures of organic semiconductor molecules remains a challenge. This review highlights some of the recent advances in the determination of structure-property relationships of the known organic semiconductor single-crystals and summarizes a few available studies on the prediction of the crystal structures of p-type organic semiconductors for transistor applications.
有机半导体固态结构的理论预测和表征对于发现新型高性能材料具有巨大潜力。迄今为止，理论分析主要依赖于通过X射线衍射获得的晶体结构。然而，有机半导体分子晶体结构的理论预测仍然是一个挑战。本综述重点介绍了已知有机半导体单晶结构-性能关系测定方面的一些最新进展，并总结了一些关于用于晶体管应用的p型有机半导体晶体结构预测的现有研究。
