报告人：朱嘉（研究员，国家纳米科学中心）
报告题目：Molecular Engineering Strategies for High-Performance n-Type Organic Thermoelectric Materials
报告时间：2026年5月14日上午10:00
报告地点：909 B厅
报告摘要：
Organic thermoelectric (TE) materials are promising for sustainable energy conversion, but the development of high-performance n-type organic TE materials lags behind p-type counterparts. Here, we explore rational design strategies for n-type organic thermoelectric materials through systematic molecular engineering. Two promising material systems: donor-acceptor copolymers and charge-transfer complexes (CTCs) are investigated. In PzDPP-based donor-acceptor copolymers, first-principles calculations reveal that heavy chalcogen substitution (S→Se→Te) weakens donor-acceptor character, promotes electron delocalization, and enhances super-exchange coupling. For CnBTBT-FmTCNQ CTCs, fluorination of the TCNQ acceptor significantly enhances n-type characteristics, with C4BTBT-F4TCNQ achieving an exceptional power factor of 671 μW cm⁻¹ K⁻². In addition, the quantum transport phenomena in organometallic coordination polymers poly[Ax(Ni-ett)] were studied by DFT-NEGF simulations. We reveal that alkali metal doping (A=Li, Na, K) induces concentration-dependent modulation of electronic structure and quantum tunneling efficiency. K-doping at optimal concentrations (x≈0.25) enhances the electronic figure of merit to ~0.15 at 300 K through improved transmission resonance near the Fermi level. These findings demonstrate that targeted molecular modifications provide effective pathways to optimize n-type thermoelectric performance.
个人简介 ：
朱嘉，国家纳米科学中心研究员，博士生导师；2009年-2021年进入北京师范大学化学学院，2021年入职国家纳米科学中心。主要从事有机固体材料和二维材料体系的电子性质和电子过程的计算研究，针对共轭分子结构的导电机制和热电转换性能的预测，近期从事机器学习和AI赋能材料研究工作。2022年担任中国化学会有机固体专业委员会委员。
联系人：陈先凯 教授