CRC 951/3: First-Principles Modelling of Ultrafast Charge Transfer at Photo-Excited TMDC/Organic Interfaces (SP B16)

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.

Principal Investigators
Cocchi, Caterina Prof. Dr. (Details) (Theoretical Physics / Theory of Excitations in low-dimensional Systems)

Duration of Project
Start date: 07/2019
End date: 06/2023

Research Areas
Festkörperphysik, Materialwissenschaften, Oberflächenphysik, Optik, Organische Chemie, Photonik, Physikalische Chemie, Physik molekularer Systeme, Theoretische Physik

Last updated on 2021-21-04 at 14:48