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First-Principles Study of Adsorption of Halogen Molecules on Graphene-MoS2 Bilayer Hetero-system
Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal.
Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal.
Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal.
Tribhuvan Univ, Cent Dept Phys, Kathmandu, Nepal.
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2016 (English)In: 24Th Condensed Matter Days National Conference (Cmdays2016) / [ed] Thapa, R K, 2016, article id 012011Conference paper, Published paper (Refereed)
Abstract [en]

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.

Place, publisher, year, edition, pages
2016. article id 012011
Series
Journal of Physics Conference Series, ISSN 1742-6588, E-ISSN 1742-6596 ; 765
National Category
Condensed Matter Physics Materials Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-400857DOI: 10.1088/1742-6596/765/1/012011ISI: 000434770400011OAI: oai:DiVA.org:uu-400857DiVA, id: diva2:1382633
Conference
24th Condensed Matter Days National Conference (CMDAYS), AUG 29-31, 2016, Mizoram Univ, Phys Dept, Aizwal, INDIA
Funder
Swedish Research CouncilAvailable from: 2020-01-03 Created: 2020-01-03 Last updated: 2020-01-03Bibliographically approved

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