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

doi:10.1088/1674-1056/ab9bff

中国物理B ›› 2020, Vol. 29 ›› Issue (9): 96301-096301.doi: 10.1088/1674-1056/ab9bff

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

Wenyu Fang(方文玉), Wenbin Kang(康文斌), Jun Zhao(赵军), Pengcheng Zhang(张鹏程)

1 School of Public Health and Management, Hubei University of Medicine, Shiyan 442000, China;
2 Hubei Biomedical Detection Sharing Platform in Water Source Area of South to North Water Diversion Project, Shiyan 442000, China

收稿日期:2020-05-21 修回日期:2020-06-11 接受日期:2020-06-12 出版日期:2020-09-05 发布日期:2020-09-05
通讯作者: Jun Zhao, Pengcheng Zhang E-mail:stzhao@163.com;pengchzhang@163.com
基金资助:
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).

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

Wenyu Fang(方文玉)¹, Wenbin Kang(康文斌)^1,2, Jun Zhao(赵军)^1,2, Pengcheng Zhang(张鹏程)¹

1 School of Public Health and Management, Hubei University of Medicine, Shiyan 442000, China;
2 Hubei Biomedical Detection Sharing Platform in Water Source Area of South to North Water Diversion Project, Shiyan 442000, China

Received:2020-05-21 Revised:2020-06-11 Accepted:2020-06-12 Online:2020-09-05 Published:2020-09-05
Contact: Jun Zhao, Pengcheng Zhang E-mail:stzhao@163.com;pengchzhang@163.com
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: triangular borophene, dirac material, electronic structure, first-principles calculation

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.

Key words: triangular borophene, dirac material, electronic structure, first-principles calculation

中图分类号: (First-principles theory)

63.20.dk

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))

方文玉, 康文斌, 赵军, 张鹏程. Surface-regulated triangular borophene as Dirac-like materials from density functional calculation investigation[J]. 中国物理B, 2020, 29(9): 96301-096301.

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[J]. Chin. Phys. B, 2020, 29(9): 96301-096301.

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

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

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