• 文献标题:   Electronic structure and optical property of boron doped semiconducting graphene nanoribbons
  • 文献类型:   Article
  • 作  者:   CHEN AQ, SHAO QY, WANG L, DENG F
  • 作者关键词:   bdoped graphene nanoribbon, electronic structure, optical property, density functional theory
  • 出版物名称:   SCIENCE CHINAPHYSICS MECHANICS ASTRONOMY
  • ISSN:   1674-7348 EI 1869-1927
  • 通讯作者地址:   S China Normal Univ
  • 被引频次:   3
  • DOI:   10.1007/s11433-011-4408-8
  • 出版年:   2011

▎ 摘  要

We present a system study on the electronic structure and optical property of boron doped semiconducting graphene nanoribbons using the density functional theory. Energy band structure, density of states, deformation density, Mulliken popular and optical spectra are considered to show the special electronic structure of boron doped semiconducting graphene nanoribbons. The C-B bond form is discussed in detail. From our analysis it is concluded that the Fermi energy of boron doped semiconducting graphene nanoribbons gets lower than that of intrinsic semiconducting graphene nanoribbons. Our results also show that the boron doped semiconducting graphene nanoribbons behave as p-type semiconducting and that the absorption coefficient of boron doped armchair graphene nanoribbons is generally enhanced between 2.0 eV and 3.3 eV. Therefore, our results have a great significance in developing nano-material for fabricating the nano-photovoltaic devices.