Modeling of emergent features in functionalized epitaxial graphene

本项目旨在基于第一性原理推导出通过邻近效应修改外延石墨烯（EG）的电子，光学和传输特性的途径，同时保留可以在碳化硅（SiC）上生长的常规EG蜂窝结构。重点是已报道的EG在SiC上的成核和生长过程中发生的修改和EG的插入或接近极性分子层引起的电子性质的变化。特别注意衬底材料SiC的缺陷及其对EG生长和进一步功能化的影响。本项目的研究将主要采用色散校正密度泛函理论（DFT）来研究电子结构的变化，非平衡绿色函数（NEGF）扩展的输运性质和更大规模的动力学蒙特-卡罗模拟（kMC），以评估配置空间的缺陷的SiC，插层和，也许，分子掺杂剂层的分布。

The present project aims at a first-principles-based derivation of pathways to modify the electronic, optical and transport properties of epitaxial graphene (EG) by proximity effects while preserving the regular EG honeycomb structure that can be grown on silicon carbide, SiC. The focus is on modifications which have been reported to occur during the nucleation and growth of EG on SiC and on the changes of EG’s electronic properties induced by intercalation or proximity to polar molecular layers. Special attention is paid to defects of the substrate material SiC and their effects on the growth of EG and further functionalization. The studies within the present project will predominantly employ the dispersion-corrected density-functional theory (DFT) to study changes of the electronic structure, non-equilibrium Green’s functions (NEGF) extensions for the transport properties and larger scale kinetic Monte-Carlo simulation (kMC) to assess configuration spaces of defects of SiC, intercalated layers and, perspectively, also distributions of molecular dopant layers.