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First-Principles St...
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Lamichhane, S.Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal
(author)
First-Principles Study of Adsorption of Halogen Molecules on Graphene-MoS2 Bilayer Hetero-system
- Article/chapterEnglish2016
Publisher, publication year, extent ...
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2016-10-26
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IOP Publishing,2016
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electronicrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:uu-400857
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-400857URI
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https://doi.org/10.1088/1742-6596/765/1/012011DOI
Supplementary language notes
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Language:English
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Summary in:English
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Classification
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Subject category:ref swepub-contenttype
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Subject category:kon swepub-publicationtype
Notes
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We have performed density functional theory based first-principles calculations to study the stability, geometrical structures and electronic properties of pure 3x3 supercell of MoS2, 4x4 supercell of graphene, graphene-MoS2 bilayer hetero-system, F-2, Cl-2, Br-2 and I-2 molecules on hetero-system within the DFT-D-2 level of approximations. The preferable site and adsorption energy of halogen molecules are studied. The most stable geometries are considered to study their electronic band structure, Density of states and magnetic properties with reference to individual 2D components, graphene and MoS2.
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Added entries (persons, corporate bodies, meetings, titles ...)
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Lage, P.Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal
(author)
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Khatri, G. B.Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal
(author)
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Pantha, N.Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal
(author)
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Adhikari, N. P.Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal
(author)
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Sanyal, BiplabUppsala universitet,Materialteori(Swepub:uu)bisan676
(author)
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Tribhuvan Univ, Cent Dept Phys, Kathmandu, NepalMaterialteori
(creator_code:org_t)
Related titles
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In:24Th Condensed Matter Days National Conference (Cmdays2016): IOP Publishing
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