• 文献标题:   Two-dimensional graphene-like g- and beta-XC7 (X = B, Al, N, P, and Ge) sheets: structural and electronic properties
  • 文献类型:   Article
  • 作  者:   MAJIDI R, RABCZUK T
  • 作者关键词:   twodimensional material, xc7 sheet, electronic propertie, density functional theory
  • 出版物名称:   THEORETICAL CHEMISTRY ACCOUNTS
  • ISSN:   1432-881X EI 1432-2234
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1007/s00214-022-02906-5
  • 出版年:   2022

▎ 摘  要

The structural and electronic properties of XC7 (X = B, Al, N, P, Ge) sheets were investigated through first-principles calculations. Two types of graphene-like sheets named g- and beta-XC7 with honeycomb lattice structures were considered. Their cohesive energies indicate that these sheets are energetically favorable. Both g- and beta-XC7 sheets were found to have good stabilities. The results indicate that g-GeC7 and beta-GeC7 sheets, as well as g-SiC7 and beta-SiC7 sheets, are semiconductors. Their band gaps are dependent on the arrangement of Ge and C atoms. For X = B, Al, N, and P, the g- and beta-XC7 sheets are predicted to have metallic properties. Our results show that graphene-like XC7 sheets with proper electronic properties may be good candidates for applications in modern and future nanoelectronic devices.