Theory of opto-electronic excitations and excitation dynamics at hybrid inorganic/organic interfaces (B11)

无机/有机杂化界面的光电激发和激发动力学理论（B11）

• 批准号: 237874216
• 金额: --
• 依托单位: Arbeitsgruppe Theoretische Festkörperphysik
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2013
• 资助国家: 德国
• 起止时间: 2012-12-31 至 2022-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/237874216?language=en
• 关键词: Theory; opto; electronic; excitations; excitation

We are aiming at an in-depth understanding of level alignment, electronic structure, optical excitations and excitation dynamics in hybrid materials, consisting of π-conjugated molecules and transition metal dichalcogenides (TMDCs). To reach these goals, we will carry out and go beyond state-of-the-art theoretical approaches, employing many-body perturbation theory interlinked with density-functional theory. Special emphasis will be placed on the impact of spin-orbit interaction, vibrational coupling and substrates on level alignment and optical spectra.

我们的目标是深入了解杂化材料中的能级排列，电子结构，光学激发和激发动力学，由π共轭分子和过渡金属二硫属化物（TMDC）组成。为了实现这些目标，我们将开展和超越国家的最先进的理论方法，采用多体微扰理论与密度泛函理论。特别强调的是自旋轨道相互作用，振动耦合和基板上的水平对齐和光谱的影响。