• 文献标题:   DFT investigations of the hydrogenation effect on silicene/graphene hybrids
  • 文献类型:   Article
  • 作  者:   DRISSI LB, SAIDI EH, BOUSMINA M, FASSIFEHRI O
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984
  • 通讯作者地址:   Mohammed V Univ
  • 被引频次:   36
  • DOI:   10.1088/0953-8984/24/48/485502
  • 出版年:   2012

▎ 摘  要

We report here a study on the effect of hydrogenation on a new one-atom thick material made of silicon and carbon atoms (silicene/graphene (SG) hybrid) within density functional theory. The structural, electronic and magnetic properties are investigated for non-, semi- and fully hydrogenated SG hybrids in a chair configuration and are compared with their parent materials. Calculations reveal that pure SG is a non-zero band gap semi-conductor with stable planar honeycomb structure. So mixing C and Si in an alternating manner gives another way to generate a finite band gap in one-atom thick materials. Fully hydrogenation makes the gap larger; however half chemical modification with H reduces the gap in favor of ferromagnetism order. The findings of this work open a wide spectrum of possibilities for designing SG-based nanodevices with controlled and tuned properties.