H-Si bonding-induced unusual electronic properties of silicene: a method to identify hydrogen concentration

Shih Yang Lin, Shen Lin Chang, Ngoc Thanh Thuy Tran, Po Hua Yang, Ming Fa Lin

研究成果: Article

10 引文 斯高帕斯(Scopus)

摘要

Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. Various charge distributions, bond lengths, energy bands, and densities of states strongly depend on different hydrogen configurations and concentrations. The competition between strong H-Si bonds and weak sp3 hybridization dominate the electronic properties. Chair configurations belong to semiconductors, while the top configurations show a nearly dispersionless energy band at the Fermi level. Both the systems display H-related partially flat bands at middle energy and the recovery of low-lying π bands during the reduction of concentration. Their densities of states exhibit prominent peaks at middle energy, and the top systems have a delta-funtion-like peak at E = 0. The intensity of these peaks is gradually weakened as the concentration decreases, providing an effective method to identify the H-concentration in scanning tunneling spectroscopy experiments.

原文English
頁(從 - 到)26443-26450
頁數8
期刊Physical Chemistry Chemical Physics
17
發行號39
DOIs
出版狀態Published - 2015 九月 2

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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