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

点击翻译按钮获取中文摘要

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.