• 文献标题:   Density functional theory based study of graphene and dielectric oxide interfaces
  • 文献类型:   Article
  • 作  者:   JADAUN P, BANERJEE SK, REGISTER LF, SAHU B
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICSCONDENSED MATTER
  • ISSN:   0953-8984
  • 通讯作者地址:   Univ Texas Austin
  • 被引频次:   8
  • DOI:   10.1088/0953-8984/23/50/505503
  • 出版年:   2011

▎ 摘  要

We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a first principles density functional theory based electronic structure method and a local density approximation. We consider the dielectric oxides SiO2 (alpha-quartz) and Al2O3 (alumina or alpha-sapphire), each with two surface terminations. Our study suggests that atomic relaxations and resulting equilibrium separations play a critical role in perturbing the linear band structure of graphene in contrast to the less critical role played by dangling bonds that result from cleaving the crystal in a particular direction. For Si-terminated quartz a Dirac cone is retained while it is restored on adding a second graphene layer for O-terminated quartz. Alumina needs more than two graphene layers to preserve the Dirac cone. Our results are, at best, semi-quantitative for the common amorphous forms of the oxides considered.