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Defect and Substitution-Induced Silicene Sensor to Probe Toxic Gases
Univ Queensland, Ctr Theoret & Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia..
Univ Paris 11, Inst Elect Fondamentale, UMR 8622, F-91405 Orsay, France.;Khon Kaen Univ, Fac Sci, Dept Phys, Khon Kaen 40002, Thailand..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.ORCID iD: 0000-0002-6765-2084
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Royal Inst Technol KTH, Appl Mat Phys, Dept Mat & Engn, S-10044 Stockholm, Sweden..
2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 44, 25256-25262 p.Article in journal (Refereed) Published
Abstract [en]

Structural, electronic, and gas-sensing properties of pure, defected, and substituted silicene monolayer have been studied using first-principles calculations based on density functional theory. The spin-polarized calculations with van der Waals effect taken into consideration have revealed that the pristine silicene sheet rarely adsorbs the CO2, H2S, and SO2 gas molecules, which restricts the gas-sensing application of this 2D material. However, inducing vacancy defect in silicene drastically changes the electronic properties, and as a consequence it also improves the binding of exposed gas molecules significantly. Our Bader charge analysis reveals that a considerable amount of charge is being transferred from the defected silicene to the gases, resulting in binding energy improvement between silicene and the gas molecules. The change in binding energies has further been explained by plotting density of states. In addition to the vacancy defects, we have also considered the substitution of Al, B, N, and S in silicene. We found that the sensing propensity of silicene is more sensitive to the vacancy defect, as compared with the impurities.

Place, publisher, year, edition, pages
2016. Vol. 120, no 44, 25256-25262 p.
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-310753DOI: 10.1021/acs.jpcc.6b08973ISI: 000387737900011OAI: oai:DiVA.org:uu-310753DiVA: diva2:1058041
Funder
StandUpSwedish Research Council
Available from: 2016-12-20 Created: 2016-12-19 Last updated: 2016-12-20Bibliographically approved

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Chakraborty, SudipAhuja, Rajeev
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Molecular and Condensed Matter Physics
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