• 文献标题:   Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap
  • 文献类型:   Article
  • 作  者:   MENG LB, NI S, ZHANG ZM, HE SK, ZHOU WM
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF MATERIALS CHEMISTRY C
  • ISSN:   2050-7526 EI 2050-7534
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1039/d0tc04998k
  • 出版年:   2021

▎ 摘  要

In order to address the present challenges in generating a sizeable Dirac-cone gap for monolayer graphene, primarily due to the robust symmetry dependency and protection, we intentionally investigate ternary graphene lattices by pairing IIIA-VA atom substitution. We demonstrate by first-principles calculations an ordered boron-phosphorus codoped graphene (C4BP) monolayer realizing a sizable similar to 0.24 eV and simultaneously strain-tunable-reclosed quasi Dirac-cone gap. The peculiar band topology is attributed to unique symmetry breaking of the primary graphene lattice by the ordered doping coordination and resulting electronic couplings, which also endow the material with appealing properties comparable to the parent graphene, e.g., ultrahigh carrier mobility (>10(5) cm(2) V-1 s(-1)) and Fermi velocity (>0.8 x 10(6) m s(-1)) as well as a topologically nontrivial phase but with a more appreciable SOC gap. The predicted high dynamic, thermal and energetic stabilities support its experimental viability. Our result opens up a new branch for band engineering of versatile graphene.