First-principles modelling of ultrafast charge transfer at photo-excited TMDC/organic interfaces (B16*)

本项目的中心目标是采用基于实时时变密度泛函数理论的第一线原理方法，研究二硫化钼或WS2与乙烯染料形成的杂化体系中光激发载流子的超快动力学。具体的重点将致力于通过电子-振动耦合和极化环境的响应在界面电荷转移中所起的作用，包括基片诱导筛选和等离子共振引起的近场增强。

The central goal of this project is the investigation of the ultrafast dynamics of photo-excited charge carriers in hybrid systems formed by MoS2 or WS2 and rylene dyes, adopting first-principles methods based on real-time time-dependent density-functional theory. Specific focus will be dedicated to the role played in the interfacial charge-transfer by electron-vibrational coupling and by the response of a polarizable environment, including substrate-induced screening and near-field enhancement due to plasmonic resonances.