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Structural and elec...
Structural and electronic properties of InPBi alloys
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- Zhang, X. L. (author)
- Beijing University of Posts and Telecommunications (BUPT)
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- Lu, P. F. (author)
- Beijing University of Posts and Telecommunications (BUPT)
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- Han, L. H. (author)
- Beijing University of Posts and Telecommunications (BUPT)
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- Yu, Z. Y. (author)
- Beijing University of Posts and Telecommunications (BUPT)
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Chen, J. (author)
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- Wang, Shu Min, 1963 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2014-07-03
- 2014
- English.
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In: Modern Physics Letters B. - : World Scientific Pub Co Pte Lt. - 0217-9849 .- 1793-6640. ; 28:17
- Related links:
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http://dx.doi.org/10...
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Abstract
Subject headings
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- First-principle calculations have been performed to systematically investigate structural and electronic properties of InPBi alloys. The formation energy of seven different configurations is studied. The strength of covalent bonding largely depends on the strong s-p hybridization among In-5s, P-3p and Bi-6p states. The band gap of InPBi shrinks clearly with the increasing Bi concentration and the band edge shifts when spin-orbit coupling (SOC) is considered. The insertion of Bi atom leads to hybridization of In/P/Bi p states which contributes a lot around Fermi level. In addition, our results show that the biaxial strain is an effective method to tune the electronic properties of the system.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Publication and Content Type
- art (subject category)
- ref (subject category)
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