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

Abstract

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, B3 X (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.