报告名称(中文):缺陷诱导载流子动力学行为的理论研究
报告名称(英文):Theoretical Study on Defect-nduced Carrier Dynamics Behavior
报告人：童传佳 中南大学
Abstract：
Defects are key factors influencing the carrier dynamics in photovoltaic devices. In this study, we systematically investigate the impact of defects on carrier dynamics across different material systems using ab initio nonadiabatic molecular dynamics (NAMD) and time-dependent density functional theory (TDDFT). In organic–inorganic hybrid halide perovskites, a “three-body” synergistic effect is observed among hole injection, ion migration, and carrier recombination. Hole injection reduces the ion migration barrier and migration distance, while simultaneously enhancing low-frequency electron–phonon coupling and extending dephasing time, thereby promoting nonradiative recombination. At the TiO₂/CH₃NH₃PbI₃ interface, although iodine vacancies (VI) and oxygen vacancies (VO) are benign when present on their own, their coexistence leads to a detrimental synergistic effect. In contrast, the SnO₂/CH₃NH₃PbI₃ interface exhibits a unique self-passivation mechanism. Besides, defects induced different Cu-Zn cation disorder in Cu2ZnSnS4 (CZTS) plays a significant role in accelerating electron-hole recombination. These findings reveal the dual role of defects in carrier dynamics behavior and offer valuable insights into the design of more efficient solar cells.
References:
[1] Chuan-Jia Tong, et al., J. Am. Chem. Soc. 2022, 144, 6604.
[2] Chuan-Jia Tong, et al., J. Am. Chem. Soc. 2020, 142, 3060.
[3] An-Yu Zhu, Rui-Xue Ding, Chuan-Jia Tong*, Keith P. McKenna, et al., ACS Energy Lett. 2024, 9, 497.
[4] Kai-Ping Wang, Chuan-Jia Tong*, et al., ACS Energy Lett. 2024, 9, 5888.
[5] Kai-Ping Wang, Chuan-Jia Tong*, et al., ACS Energy Lett. 2025, 10, 1466.
嘉宾简介
童传佳，中南大学特聘副教授，2012年本科毕业于同济大学，随后保送至北京计算科学研究中心硕博连读。2016年赴美国南加州大学联培一年，2018年至2021年，在英国约克大学担任博士后助理研究员。2021年4月入职中南大学物理学院，领导独立研究团队，研究方向主要为基于时变密度泛函理论（TDDFT）的非绝热分子动力学（NAMD）方法，模拟光伏材料中的超快载流子过程。通过结合理论计算与实验手段，揭示设计高效光伏器件的微观机制。
童传佳副教授以第一/通讯作者身份发表学术论文30余篇，包括J. Am. Chem. Soc.、ACS Energy Lett.、Adv. Energy Mater.、Phys. Rev. B和J. Phys. Chem. Lett.等期刊，引用次数超过3200次，H指数23。主持国家自然科学基金青年及面上项目各1项，编写（编著排第三）“十四五”国家重点出版物《计算材料学》一书。2023年入选湖南省芙蓉计划高层次人才，2024年当选国际先进材料学会（IAAM）会士。
时间：2025-09-18 14:30
地点：材料B楼520会议室
联系人：王达
