Density functional theory study on organically surface-modified silicene

@inproceedings{Wang2015DensityFT,
  title={Density functional theory study on organically surface-modified silicene},
  author={Rong Liang Wang and Xiaodong Pi and Zhenyi Ni and Yong Liu and Deren Yang},
  year={2015}
}
Organic surface modification may be critical to the practical use of silicene, which is a novel two-dimensional layered material. It is intriguing to know if organic surface modification seriously impacts the structural, electronic and optical properties of silicene. In this work, we focus on four hydrogenation-based organic surface modification schemes (hydrosilylation, alkoxylation, aminization and phenylation) with the experimentally demonstrated surface coverage of ∼33%. The geometrical… CONTINUE READING