The effects of surface group functionalization and strain on the electronic structures of two-dimensional silicon carbide

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  • Peng Zhang
  • ,
  • Xiuli Hou, Jiangsu Univ, Jiangsu University, Sch Mat Sci & Engn
  • ,
  • Yandiong He, Jiangsu Univ, Jiangsu University, Sch Mat Sci & Engn, Denmark
  • Qiuming Peng, Yanshan Univ, Yanshan University, State Key Lab Metastable Mat Sci & Technol, Denmark
  • Mingdong Dong

Based on density functional theory, the structural and electronic properties of two-dimensional passivated SiC monolayers have been systematically investigated. It is found that the electronic structures of SiC monolayer can be evidently adjusted by surface functionalization and biaxial strain. The band gap (4) of SiC monolayer becomes larger after passivated by hydrogen, while it decreases by halogen atoms. The E-g of SiC monolayer decreases monotonously when the biaxial strain varies from -0.129 to 0.129. In contrast, the variation of Eg for passivated SiC monolayer displays an arc-shape during the investigated range. The Eg decreases with increasing compressive or tensile strain. (C) 2015 Elsevier B.V. All rights reserved.

Original languageEnglish
JournalChemical Physics Letters
Volume628
Pages (from-to)60-65
Number of pages6
ISSN0009-2614
DOIs
Publication statusPublished - 16 May 2015

    Research areas

  • CARBON NANORIBBONS, BAND-STRUCTURES, AB-INITIO, NANOTUBES, GRAPHENE, TRANSITION, FIELD, APPROXIMATION, NANOWIRES, MOLECULES

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