• 文献标题:   Structural, electronic and optical properties of graphene/C2P4 van der Waals heterostructures with direct bandgap and high absorption coefficient
  • 文献类型:   Article, Early Access
  • 作  者:   CHENG XL, FU X, LI XW, LIAO WH, GUO JY, LI LM
  • 作者关键词:   graphene, van der waals heterostructure, bandgap, optical property
  • 出版物名称:   INTERNATIONAL JOURNAL OF MODERN PHYSICS B
  • ISSN:   0217-9792 EI 1793-6578
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1142/S0217979224500747 EA MAR 2023
  • 出版年:   2023

▎ 摘  要

In this paper, we formed two graphene/C2P4 van der Waals (vdW) heterostructures (HSs) by stacking the graphene and the C2P4 monolayer which have been predicted by us. First, we investigated the stability of C2P4 monolayer, and calculated the binding energies and flat average differential charge density of two vdW-HSs. Second, we found that two graphene/C2P4 vdW-HSs are all direct semiconductors with bandgap as 0.051/0.064eV and 0.536/0.697eV under GGA-PBE/HSE06 functional, respectively, which provides a way to unfold the zero bandgap of graphene or let an indirect monolayer to be a relevant direct semiconductor. Additionally, two graphene/C2P4 vdW-HSs possess high absorption coefficients (16%yz similar to 18%) for the visible light and higher absorption coefficients (22%) for the near ultraviolet light, respectively. These admirable properties make two vdW-HSs as novel and potential two-dimensional materials applied on optoelectronic, electronic and photovoltaics devices.