2017/12/12 by Andrey A. Kistanov, Yongqing Cai, Kun Zhou +3
Chemistry · Materials Science · Physics and Astronomy · #Band gap #Boron and Carbon Nanomaterials Research #Borophene #Charge (physics) #Delocalized electron #Graphene research and applications #Metallicity #Organoboron and organosilicon chemistry #Oscillation (cell signaling) #Ribbon #Work function #cond-mat.mtrl-sci
paper · pdf · doi:10.1039/c7nr06537j
openalex publication_date 2017/12/12 · arxiv created 2017/12/13 · arxiv updated 2017/12/14 · openalex created_date 2017/12/22 · openalex updated_date 2026/08/06
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene. This unique feature of borophene implies new routes for charge delocalization and band gap opening. Herein, using first-principles calculations, we explore the routes to localize the carriers and open the band gap of borophene via chemical functionalization, ribbon construction, and defect engineering. The metallicity of borophene is found to be remarkably robust against H- and F-functionalization and the presence of vacancies. Interestingly, a strong odd-even oscillation of the electronic structure with width is revealed for H-functionalized borophene nanoribbons, while an ultra-high work function (∼7.83 eV) is found for the F-functionalized borophene due to its strong charge transfer to the atomic adsorbates.