• 文献标题:   Semi-metallic to semiconducting transition in graphene nanosheet with site specific co-doping of boron and nitrogen
  • 文献类型:   Article
  • 作  者:   NATH P, SANYAL D, JANA D
  • 作者关键词:   graphene: electronic property, density functional theory, semiconductor
  • 出版物名称:   PHYSICA ELOWDIMENSIONAL SYSTEMS NANOSTRUCTURES
  • ISSN:   1386-9477 EI 1873-1759
  • 通讯作者地址:   Univ Calcutta
  • 被引频次:   35
  • DOI:   10.1016/j.physe.2013.07.009
  • 出版年:   2014

▎ 摘  要

Present work reports the modifications of band structure and density of states of graphene nanosheet by substitutional co-doping of boron (B) and nitrogen (N) in the pristine graphene system. Using ab-initio density functional theory (DFT) we show that the doping position plays an important key role to determine the band-gap in the graphene system. Co-doping of B and N at different sub-lattice positions in the planar graphene structure results different modifications in the band structure and density of states (DOS). Particular choice of sub-lattice doping position of B and N yields a finite value of band gap. (C) 2013 Elsevier B.V. All rights reserved.