• 文献标题:   Nonzero Gap Two-Dimensional Carbon Allotrope from Porous Graphene
  • 文献类型:   Article
  • 作  者:   BRUNETTO G, AUTRETO PAS, MACHADO LD, SANTOS BI, DOS SANTOS RPB, GALVAO DS
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Univ Estadual Campinas
  • 被引频次:   88
  • DOI:   10.1021/jp211300n
  • 出版年:   2012

▎ 摘  要

Graphene is considered one of the most promising materials for future electronics. However, in its pristine form, graphene is a gapless material, which imposes limitations to its use in some electronic applications. To solve this problem, many approaches have been tried, such as physical and chemical functionalizations. These processes compromise some of the desirable graphene properties. In this work, based on ab initio quantum molecular dynamics, we showed that a two-dimensional carbon allotrope, named biphenylene carbon (BPC), can be obtained from selective dehydrogenation of porous graphene. BPC presents a nonzero bandgap and well-delocalized frontier orbitals. Synthetic routes to BPC are also addressed.