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Exploring Doping Characteristics of Various Adatoms on Single-Layer Stanene
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
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.
2017 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 14, 7667-7676 p.Article in journal (Refereed) Published
Abstract [en]

We have performed first-principles calculations based on density functional theory to investigate the doping characteristics of 31 different adatoms on stanene monolayer, which includes the elements of alkali metals (AM), alkaline earth metals (AEM), transition metals (TMs), and groups III-VII. The most stable configurations of all the dopants have been explored by calculating and comparing binding energies of all the possible binding sites. To comment on the uniform distribution of adatoms on stanene, the adsorption energies (E-ads) of adatoms have been compared with their experimental cohesive energies (E-c,) in the bulk phase.A further comparison reveals that the binding energies of most of the studied adatoms on stanene are much stronger than other group IV monolayers. Apart from structural and binding characteristics, bond lengths, adatom adatom distance, charge-transfer mechanism, electronic properties, and work function have also been explored in pristine and doped monolayers. The strong adsorption of adatoms on stanene, tunable electronic properties, and formation of dumbbell structures in the case of AEM and TM shows that doped stanene sheets are worth further exploration.

Place, publisher, year, edition, pages
2017. Vol. 121, no 14, 7667-7676 p.
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-322817DOI: 10.1021/acs.jpcc.7b00468ISI: 000399629000011OAI: oai:DiVA.org:uu-322817DiVA: diva2:1103591
Funder
Swedish Research CouncilStandUpCarl Tryggers foundation
Available from: 2017-05-30 Created: 2017-05-30 Last updated: 2017-05-30Bibliographically approved

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