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Electronic, mechani...
Electronic, mechanical, and optical properties of BP nanotubes : A first-principles study
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- da Rocha, V. N. (författare)
- Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, Rio Grande do S, Brazil.
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- Cardoso, G. L. (författare)
- Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, Rio Grande do S, Brazil.
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- Piquini, P. C. (författare)
- Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, Rio Grande do S, Brazil.
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- Ahuja, Rajeev, 1965- (författare)
- Uppsala universitet,Materialteori,Condensed Matter Theory Group
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Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, Rio Grande do S, Brazil Materialteori (creator_code:org_t)
- Elsevier, 2023
- 2023
- Engelska.
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Ingår i: COMPUTATIONAL CONDENSED MATTER. - : Elsevier. - 2352-2143. ; 34
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- Nanotubes
- Boron phosphide
- Optical properties
- Mechanical properties
- Electronic properties
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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