报告题目：Modelling Charge Transport in Organic Semiconducting Materials

报告人： 杨慧 博士（英国伦敦帝国理工学院）

报告时间：2019年4月13 日星期六上午9:00-10:00

报告地点：激光光谱研究所三层报告厅

报告简介：

Forming the active layers of organic light-emitting diodes (OLEDs), organic photovoltaics (OPVs) and organic field-effect transistors (OFETs), Organic semiconductors (OSs) have revolutionized the microelectronics industry. I will present the performance of a systematic and sophisticated computational tool for the prediction of charge mobilities in OSs. The method is based on the assumption that the charge carrier is localized, i.e. forms a small polaron that hops from one molecule to the next. Molecular dynamics simulation and first-principle calculations are used to calculate rate constants for each polaron hopping step and kinetic Monte Carlo simulations are carried out to compute the mobility from the set of hopping rate constants. The methodology is applied to hole hopping in single crystalline benzene, rubrene, pentacene, anthracene and electron hopping in C60. To find structure - property relations linking the morphology with the bulk charge carrier mobility, the methodology is further applied in few-layer thin film pentacene and amorphous pentacene. These results aid OS materials and structure design and to improve device efficiency, and call for further development of more advanced simulation approaches, such as nonadiabatic molecular dynamics simulation and their scale-up to large, application-relevant systems.

报告人简介：

杨慧，英国伦敦帝国理工、英国法拉第研究院做博士后研究。法拉第研究院是英国独立的国家电池研究机构，启动4200万英镑的储能电池研究计划。2018在伦敦大学获得物理学博士学位，2014年在比利时荷兰语区鲁汶大学获得硕士学位。主要研究方向为模拟能源材料（有机半导体和锂电池）的电子转移