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

我们的目标是深入了解π共轭分子和过渡金属二硫族化合物（TMDCs）组成的杂化材料的能级排列、电子结构、光激发和激发动力学。为了达到这些目标，我们将开展并超越最先进的理论方法，采用与密度泛函理论相关联的多体摄动理论。将特别强调自旋轨道相互作用、振动耦合和衬底对水平对准和光谱的影响。

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.