报告题目：有机半导体材料（体材料、薄膜材料、无定型）的电子转移

报告人：杨慧

时间：2017年12月11日14:30

地点：5A427(材料集团会议室)

报告人简介：

杨慧，博士研究生，2007年9月-2011年7月，就读于中北大学材料专业；2012年9月-2014年7月，就读于比利时鲁文大学计算化学专业；2014年9月至今，就读于英国伦敦大学集团材料物理专业，主要从事有机半导体材料的电子转移研究，已发表SCI收录论文8篇。其间，2016年10月至今，在英国伦敦大学集团担任教学助理，2017年07月-08月，在Oxmedica Global担任物理讲师。

报告内容简介：

We evaluate the validity of the commonly assumed polaron hopping model for some popular organic semiconductors, rubrene, pentacene and C60. This model is based on the assumption that the charge carrier is localized. We have calculated the relevant inter-molecular charge transfer parameters that determine whether a polaron forms or not: electronic coupling matrix element and reorganization energy for the above materials using quantum chemical calculations and molecular dynamics simulations. We find that neither for rubrene nor pentancene the hopping model is justified due to the relatively large electronic couplings between molecules in the respective herring-bone layers. For C60 the coupling matrix elements are smaller and a small but finite barrier for charge transport exists in any transport direction. The mobilities based on this model (as obtained from Kinetic Monte Carlo simulation) reproduce very well the room temperature experimental mobility and anisotropy in pentacene and rubrene, while it predicts a too shallow decay with temperature compared to experiment.