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

温度对有机/TMDC 界面原子和电子结构的影响 (A13*)

• 批准号: 427243959
• 金额: --
• 依托单位: Abteilung Dynamik Kondensierter Materie
• 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/427243959?language=en
• 关键词: Temperature; effects; atomic; electronic; structure

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.

该项目的主要目标是从理论角度解决温度（和应变）对基于过渡金属二硫属化物（TMDC）的混合无机/有机体系（HIOS）的影响。我们将着重于在不同的热力学条件下，这些系统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）来进行结构搜索并确定结构-功能关系。我们的目标是了解如何通过表面改性（例如引入缺陷）或分子改性来调节分子-分子和分子-表面相互作用的强度。我们将耦合密度泛函理论与从头算分子动力学与经典和量子核研究振动耦合基态电子结构性质在不同温度下。我们还将研究如何这些电子特性的影响，如果声子模式被赶出平衡。