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

• Subject Area: Theoretical Condensed Matter Physics
• Term: from 2019 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 182087777

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.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 951: Hybrid Inorganic/Organic Systems for Opto-Electronics (HIOS)
• Applicant Institution: Humboldt-Universität zu Berlin
• Project Head: Professorin Dr. Caterina Cocchi