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Electronic, mechanical, and optical properties of BP nanotubes: A first-principles study
Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, Rio Grande do S, Brazil..
Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, Rio Grande do S, Brazil..
Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, Rio Grande do S, Brazil..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. (Condensed Matter Theory Group)ORCID iD: 0000-0003-1231-9994
2023 (English)In: COMPUTATIONAL CONDENSED MATTER, ISSN 2352-2143, Vol. 34, article id e00785Article in journal (Refereed) Published
Abstract [en]

The electronic, mechanical, and optical properties of (3,3), (5,5), (7,7) and (9,9) armchair and (4,0), (6,0), (8,0), (10,0) and (12,0) zigzag boron phosphide nanotubes (BPNT's) have been investigated using density functional theory calculations. We find that, with the exception of the (5,5) nanotube, they are direct band gap semiconductors, as the BP monolayer. The (3,3) and (4,0) nanotubes are verified to be unstable through phonon band structure calculations. The 1D stretching moduli and elastic moduli show that the BP NT's are as stiff as carbon nanotubes of comparable diameters. The absorption spectra of the BP nanotubes have thresholds in the visible region, differently from carbon and boron nitride nanotubes of comparable dimensions.

Place, publisher, year, edition, pages
Elsevier, 2023. Vol. 34, article id e00785
Keywords [en]
Nanotubes, Boron phosphide, Optical properties, Mechanical properties, Electronic properties
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-496590DOI: 10.1016/j.cocom.2023.e00785ISI: 000919605200001OAI: oai:DiVA.org:uu-496590DiVA, id: diva2:1737662
Funder
Swedish Research Council, VR-2016-06014Swedish National Infrastructure for Computing (SNIC)Available from: 2023-02-17 Created: 2023-02-17 Last updated: 2023-02-17Bibliographically approved

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Ahuja, Rajeev

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