• 文献标题:   Dual doped monolayer and bilayer graphene: The case of 4p and 2p elements
  • 文献类型:   Article
  • 作  者:   DENIS PA, IRIBARNE F
  • 作者关键词:   carbon nanomaterial, defect, graphene, density functional calculation, doping, covalent functionalization
  • 出版物名称:   CHEMICAL PHYSICS LETTERS
  • ISSN:   0009-2614 EI 1873-4448
  • 通讯作者地址:   UDELAR
  • 被引频次:   11
  • DOI:   10.1016/j.cplett.2016.06.032
  • 出版年:   2016

▎ 摘  要

4p/2p dual-doped monolayer and bilayer graphene were studied via first principle calculations. Generally, dopants prefer to be agglomerated. A second dopant significantly reduces formation energies. Thus, partially reduced graphene oxide would favor substitutional doping by facilitating the introduction of the 4p dopants. Dual-doping can tune the band gap from 0.1 to 0.8 eV. For bilayer graphene, large atomic radii elements (Gallium and Germanium) form interlayer bonds with the undoped sheet. For some dual-doped graphenes, interlayer GaC and GeC bonds were formed, increasing the chemical reactivity of the undoped layer and affecting its electronic structure, with metallic or semiconducting characters observed. (C) 2016 Elsevier B.V. All rights reserved.