DOI: 10.1063/1.3386509. <i>Ab initio</i> studies on atomic and electronic structures of black phosphorus

Ab initio studies on atomic and electronic structures of black phosphorus

10.1063/1.3386509

Crossref journal-article

AIP Publishing

Journal of Applied Physics (317)

Abstract

The atomic and electronic properties of black phosphorus (BP), which has been recently shown to have potential application as anode material for lithium ion batteries, are studied via ab initio calculations. The calculations reveal that the interlayer interaction in BP is Van der Waals Keesom force, which is critical to the formation of the layered structure. Interestingly, we also found that the small band gap of bulk BP (0.19 eV) when compared with that of single layer BP (0.75 eV) is partly because of the interlayer Van der Waals interaction in BP. The change in a materials band structure because of Van der Waals interaction is rarely reported in literature.

Bibliography

Du, Y., Ouyang, C., Shi, S., & Lei, M. (2010). Ab initio studies on atomic and electronic structures of black phosphorus. Journal of Applied Physics, 107(9).

Authors 4

Yanlan Du (first)
Chuying Ouyang (additional)
Siqi Shi (additional)
Minsheng Lei (additional)

References 25 Referenced 246

Q. Lu, X. G. Hu, H. Chen, and Y. Z. Mao, Chinese Patent No. ZL-03153105.9 (6 July 2005).
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{'key': '2023070602545274000_c8', 'first-page': '93', 'volume': '105B', 'year': '1981', 'journal-title': 'Physica (Amsterdam)'} / Physica (Amsterdam) (1981)
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10.1103/PhysRevB.33.6177 / Phys. Rev. B (1986)
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{'volume-title': 'The Theory of Intermolecular Forces', 'year': '1996', 'key': '2023070602545274000_c12'} / The Theory of Intermolecular Forces (1996)
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{'key': '2023070602545274000_c23'}
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10.1088/0953-8984/22/1/015502 / J. Phys.: Condens. Matter (2010)

Dates

Type	When
Created	15 years, 3 months ago (May 17, 2010, 6:34 p.m.)
Deposited	2 years, 1 month ago (July 6, 2023, 12:19 a.m.)
Indexed	2 weeks, 5 days ago (Aug. 6, 2025, 8:33 a.m.)
Issued	15 years, 3 months ago (May 1, 2010)
Published	15 years, 3 months ago (May 1, 2010)
Published Online	15 years, 3 months ago (May 10, 2010)
Published Print	15 years, 3 months ago (May 1, 2010)

Funders 0

None

BibTeX

@article{Du_2010, title={Ab initio studies on atomic and electronic structures of black phosphorus}, volume={107}, ISSN={1089-7550}, url={http://dx.doi.org/10.1063/1.3386509}, DOI={10.1063/1.3386509}, number={9}, journal={Journal of Applied Physics}, publisher={AIP Publishing}, author={Du, Yanlan and Ouyang, Chuying and Shi, Siqi and Lei, Minsheng}, year={2010}, month=may }

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