Chinese Physics B, Volume. 29, Issue 9, (2020)

Surface-regulated triangular borophene as Dirac-like materials from density functional calculation investigation

Wenyu Fang1, Wenbin Kang1,2, Jun Zhao1,2、†, and Pengcheng Zhang1
Author Affiliations
  • 1School of Public Health and Management, Hubei University of Medicine, Shiyan 442000, China
  • 2Hubei Biomedical Detection Sharing Platform in Water Source Area of South to North Water Diversion Project, Shiyan 44000, China
  • show less

    By applying the first principles calculations combined with density functional theory (DFT), this study explored the optical properties, electronic structure, and structure stability of triangular borophene decorated chemically, B3X (X = F, Cl) in a systematical manner. As revealed from the results of formation energy, phonon dispersion, and molecular dynamics simulation study, all the borophene decorated chemically were superior and able to be fabricated. In the present study, triangular borophene was reported to be converted into Dirac-like materials when functionalized by F and Cl exhibiting narrow direct band gaps as 0.19 eV and 0.17 eV, separately. Significant light absorption was assessed in the visible light and ultraviolet region. According the mentioned findings, these two-dimensional (2D) materials show large and wide promising applications for future nanoelectronics and optoelectronics.

    Tools

    Get Citation

    Copy Citation Text

    Wenyu Fang, Wenbin Kang, Jun Zhao, Pengcheng Zhang. Surface-regulated triangular borophene as Dirac-like materials from density functional calculation investigation[J]. Chinese Physics B, 2020, 29(9):

    Download Citation

    EndNote(RIS)BibTexPlain Text
    Save article for my favorites
    Paper Information

    Received: May. 21, 2020

    Accepted: --

    Published Online: Apr. 29, 2021

    The Author Email: Zhao Jun (pengchzhang@163.com)

    DOI:10.1088/1674-1056/ab9bff

    Topics