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

光激发 TMDC/有机界面超快电荷转移的第一原理建模 (B16*)

• 批准号: 427246385
• 金额: --
• 依托单位: Institut für Physik (IFP)
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2019
• 资助国家: 德国
• 起止时间: 2018-12-31 至 2022-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/427246385?language=en
• 关键词: First; principles; modelling; ultrafast; charge

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.

本项目的中心目标是采用基于实时含时密度泛函理论的第一性原理方法，研究MoS_2或WS_2与亚甲基染料形成的杂化体系中光激发载流子的超快动力学。具体的焦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，包括衬底诱导的屏蔽和由于等离子体共振而产生的近场增强。