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Updated: Feb 16, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Exploring the charge localization and band gap opening of borophene: a first-principles study
Andrey A Kistanov1, Yongqing Cai2, Kun Zhou3
1School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore 639798, Singapore. kzhou@ntu.edu.sg and Institute of High Performance Computing, Agency for Science, Technology and Research, Singapore 138632, Singapore. caiy@ihpc.a-star.edu.sg zhangyw@ihpc.a-star.edu.sg.
Abstract:
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.
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