FOR 1282: Controlling the Electronic Structure of Semiconductor Nanoparticles by Doping and Hybrid Formation

这个联合研究单位打算对修饰或功能化半导体纳米粒子的电子结构进行全面的研究，特别的目标是通过掺杂和杂化形成来控制它们的电子和光学性质。这些研究旨在详细了解簇修饰，最终目标是确定具有独特光学和电子特性的新型材料的构建模块。实验项目涵盖了尺寸选择粒子的气相研究，以及沉积的簇状纳米结构，重点是重要的第四族元素碳和硅。笼状结构，如内源性掺杂富勒烯、纳米金刚石、石墨烯结构，以及过渡金属掺杂和修饰硅团簇，将通过红外、光学、紫外和x射线光谱以及显微镜来表征。理论工具，如时变密度泛函理论和高效采样技术将进一步用于建立对稳定吸附物/掺杂物组合的理解和耦合电子核动力学的描述。

This joint Research Unit intends a comprehensive investigation of the electronic structure of modified or functionalised semiconductor nanoparticles, with the particular goal of controlling their electronic and optical properties by doping and hybrid formation. These studies aim for a detailed understanding of cluster modification with the ultimate goal of identifying building blocks for novel materials with unique optical and electronic properties. The experimental programme covers gas-phase studies on size-selected particles as well as deposited cluster nanostructures, with the focus on the important class of group IV elements carbon and silicon. Cage-like structures such as endohedrally-doped fullerenes, nanodiamonds, graphene structures, and transition metal doped and modified silicon clusters will be characterised by IR, optical, UV and X-ray spectroscopy as well as microscopy. Theoretical tools, such as time-dependant density functional theory and efficient sampling techniques will further be used to establish an understanding of stable adsorbate/dopant combinations and the description of coupled electron nuclear dynamics.