• 文献标题:   Theoretical characterization of codoped bilayer graphene
  • 文献类型:   Article
  • 作  者:   DENIS PA
  • 作者关键词:   carbon nanomaterial, defect, graphene, density functional calculation, doping
  • 出版物名称:   COMPUTATIONAL THEORETICAL CHEMISTRY
  • ISSN:   2210-271X EI 1872-7999
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.comptc.2023.114035 EA JAN 2023
  • 出版年:   2023

▎ 摘  要

We studied the structure, stability and electronic propierties of bilayer graphene when both layers are doped with a pair of 3p-2p elements. The interlayer interaction energy of codoped bilayer graphene can be fine-tuned by changing the dopants. Al/B codoped bilayer graphene presents the strongest stacking, almost twice the value determined for the undoped materials. In five cases, the interaction is weaker than in bilayer graphene. Interlayer covalent bonds form only in six cases; P/O codoped bilayer graphene presents the largest interlayer distance: 3.97 angstrom, about 0.72 angstrom longer than the value determined for undoped-bilayer graphene. In four cases, we observed that a semiconductor-to-metal transition occurs when two layers are stacked. For the remaining cases except P/N codoped bilayer graphene, the band gaps are reduced with respect to the values computed for the codoped monolayers. Controlling the number of layers is an exciting approach to fine-tune the band gap of codoped graphene.