2017/07/31 by Shao-Gang Xu, Xiao-Tian Li, Xiaotian Li +7
Chemistry · Materials Science · Physics and Astronomy · #2D Materials and Applications #Biochemistry #Boron #Boron and Carbon Nanomaterials Research #Chemistry #MXene and MAX Phase Materials #Monolayer #Nanotechnology #Organic chemistry #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1021/jacs.7b08680
published as J. Am. Chem. Soc., 2017 · 12 pages, 4 figures
arxiv created 2017/07/31 · openalex publication_date 2017/11/16 · arxiv updated 2017/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.