• 文献标题:   The Electronic Properties of SiC Graphene-Like: Doped and No-Doped Case
  • 文献类型:   Article
  • 作  者:   ANOTA EC, COCOLETZI HH, HERNANDEZ AB, RAMIREZ JFS
  • 作者关键词:   cnhm cluster, silicon carbide, dft theory
  • 出版物名称:   JOURNAL OF COMPUTATIONAL THEORETICAL NANOSCIENCE
  • ISSN:   1546-1955 EI 1546-1963
  • 通讯作者地址:   Cuerpo Acad Ingn Mat
  • 被引频次:   13
  • DOI:   10.1166/jctn.2011.1733
  • 出版年:   2011

▎ 摘  要

Using first principles calculations, within GGA (PBE) approximation for the exchange-correlation term, we investigated the structural and electronic properties of graphene like silicon carbide doped with N; the study was done employing a CnHm cluster and considering two types of doping, sustitutional and interstitial. Both cases are stable and a transition from semiconductor (Si12C12H12 sheet) to semimetal (Si12C11NH12 sheet) is observed. The cohesive energy is almost the same for both structures, which indicates enough stability in order to synthesize this kind of systems. Additionally, a high increment in the polarity when substituting C by N is observed, a change from inert to covalent system happens.