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The effect of impurities in ultra-thin hydrogenated silicene and germanene: a first principles study
Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Univ Fed Santa Maria, Dept Fis, BR-97105900 Santa Maria, RS, Brazil..
2015 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 17, no 34, 22210-22216 p.Article in journal (Refereed) Published
Abstract [en]

Spin polarized density functional theory within the GGA-PBE and HSE06 approach for the exchange correlation term has been used to investigate the stability and electronic properties of nitrogen and boron impurities in single layers of silicane and germanane. We have observed that these impurities have lower formation energies in silicane and germanane when compared to their counterparts in graphane. We have also noticed that the adsorption of H atoms in the vicinity of defects stabilizes the system. In addition, we have shown that the electronic properties of silicane and germanane can be tuned when N and B are incorporated in the Si and Ge network. N-doping and B-doping give rise to n-type and p-type semiconductor properties. However, the adsorption of H atoms quenches the doping effects.

Place, publisher, year, edition, pages
2015. Vol. 17, no 34, 22210-22216 p.
National Category
Physical Chemistry Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-262802DOI: 10.1039/c5cp03489bISI: 000359971300051PubMedID: 26243528OAI: oai:DiVA.org:uu-262802DiVA: diva2:855533
Available from: 2015-09-21 Created: 2015-09-21 Last updated: 2017-12-04Bibliographically approved

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Chakraborty, SudipAhuja, Rajeev

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