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

doi:10.1088/1674-1056/ab9bff

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, 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.

Keywords: triangular borophene dirac material electronic structure first-principles calculation

Received: 21 May 2020
Revised: 11 June 2020
Accepted manuscript online: 12 June 2020

PACS:	63.20.dk	(First-principles theory)
	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	78.20.Bh	(Theory, models, and numerical simulation)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11947006) and the Cultivating Project for Young Scholar at Hubei University of Medicine, China (Grant No. 2018QDJZR22).

Corresponding Authors: Jun Zhao, Pengcheng Zhang
E-mail: stzhao@163.com;pengchzhang@163.com

Cite this article:

Wenyu Fang(方文玉), Wenbin Kang(康文斌), Jun Zhao(赵军), Pengcheng Zhang(张鹏程) Surface-regulated triangular borophene as Dirac-like materials from density functional calculation investigation 2020 Chin. Phys. B 29 096301

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

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