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

点击翻译按钮获取中文摘要

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.