Two-Dimensional Semiconducting Boron Monolayers

Xu, Shao-Gang1,2; Li, Xiao-Tian1; Zhao, Yu-Jun1; Liao, Ji-Hai1; Xu, Wang-Ping2; Yang, Xiao-Bao1; Xu, Hu2

2017-12-06

10.1021/jacs.7b08680

Journal of the American Chemical Society   影响因子和分区

0002-7863

1520-5126

The two-dimensional boron monolayers were reported to be metallic both in previous theoretical predictions and experimental observations. Unexpectedly, we have first found a family of boron monolayers with the novel semiconducting property as confirmed by the first-principles calculations with the quasi-particle G(0)W(0) approach. We demonstrate that the connected network of hexagonal vacancies dominates the gap opening for both the in-plane s+p(x,y), and p(z) orbitals, with which various semiconducting boron monolayers are designed to realize the band gap engineering for the potential applications in electronic devices. The semiconducting boron monolayers in our predictions are expected to be synthesized on the proper substrates, due to the similar stabilities to the ones observed experimentally.

SCI ; EI

英语

NI期刊

通讯

Foundation for Innovative Research Groups of the National Natural Science Foundation of China[51621001]

Chemistry

Chemistry, Multidisciplinary

WOS:000417669000007

AMER CHEMICAL SOC

20175004529152

Calculations ; Energy gap ; Semiconducting boron

Single Element Semiconducting Materials:712.1.1 ; Mathematics:921

Web of Science

1.South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China
2.South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China

Xu, Shao-Gang,Li, Xiao-Tian,Zhao, Yu-Jun,et al. Two-Dimensional Semiconducting Boron Monolayers[J]. Journal of the American Chemical Society,2017,139(48):17233-17236.

Xu, Shao-Gang.,Li, Xiao-Tian.,Zhao, Yu-Jun.,Liao, Ji-Hai.,Xu, Wang-Ping.,...&Xu, Hu.(2017).Two-Dimensional Semiconducting Boron Monolayers.Journal of the American Chemical Society,139(48),17233-17236.

Xu, Shao-Gang,et al."Two-Dimensional Semiconducting Boron Monolayers".Journal of the American Chemical Society 139.48(2017):17233-17236.