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Title: Exploring the charge localization and band gap opening of borophene : a first-principles study
Authors: Kistanov, Andrey A.
Cai, Yongqing
Zhou, Kun
Srikanth, Narasimalu
Dmitriev, Sergey V.
Zhang, Yong-Wei
Keywords: Engineering::Mechanical engineering
Issue Date: 2017
Source: Kistanov, A. A., Cai, Y., Zhou, K., Srikanth, N., Dmitriev, S. V., & Zhang, Y.-W. (2018). Exploring the charge localization and band gap opening of borophene : a first-principles study. Nanoscale, 10(3), 1403-1410. doi:10.1039/c7nr06537j
Journal: Nanoscale
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.
ISSN: 2040-3364
DOI: 10.1039/c7nr06537j
Rights: © 2018 The Royal Society of Chemistry. This article is licensed under a Creative Commons Attribution 3.0 Unported License.
Fulltext Permission: open
Fulltext Availability: With Fulltext
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