Temperature effects on the atomic and electronic structure of organic/TMDC interfaces (A13*)

本项目的主要目标是从理论角度研究温度（和应变）对基于过渡金属二硫族化合物（TMDCs）的无机/有机杂化体系（HIOS）的影响。我们将着重于这些系统在不同热力学条件下的原子结构和基态电子性质的测定。我们将使用密度泛函理论（DFT）来执行结构搜索和确定结构-功能关系。我们的目标是了解如何通过表面修饰（例如引入缺陷）或分子修饰来调节分子-分子和分子-表面相互作用的强度。我们将把DFT与经典原子核和量子原子核的从头算分子动力学耦合起来，研究不同温度下基态电子结构性质的振动耦合。我们还将研究如果声子模式被驱逐出平衡状态，这些电子特性是如何受到影响的。

The main goal of this project is to address, from a theoretical perspective, temperature (and strain) effects on hybrid inorganic/organic systems (HIOS) based on transition metal dichalcogenides (TMDCs). We will focus on the determination of the atomic structure and ground state electronic properties of these systems at different thermodynamic conditions. We will use density-functional theory (DFT) to perform structure searches and determine structure-function relationships. We aim to understand how to tune the strength of molecule-molecule and molecule-surface interactions through surface modification (e.g. introduction of defects) or molecular modification. We will couple DFT to ab initio molecular dynamics with classical and quantum nuclei to investigate vibronic couplings to ground-state electronic-structure properties at different temperatures. We will also study how these electronic properties are affected if phonon-modes are driven out of equilibrium.