2020/12/05 by Clifford M. Krowne, Krowne, Clifford M., Xianwei Sha +1 · 1 citation
Materials Science · Physics and Astronomy · #2D Materials and Applications #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.2012.07582
9 pages, 5 figures
arxiv created 2020/12/05 · openalex publication_date 2020/12/05 · arxiv updated 2020/12/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act as valence and conduction bands, with an apparent bandgap, may be obtainable in the foreseeable future. Here for particular allotropes of borophene, density of states (DOS) and electronic bandstructure diagrams with E(k) vs k are found with much improved accuracy by ab initio quantum calculations using hybrid functionals of several types. This procedure should allow much better insight into how to obtain acceptable materials.