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Noble gas as a functional dopant in ZnO
Univ Oslo, Ctr Mat Sci & Nanotechnol, Dept Phys, POB 1048, NO-0316 Oslo, Norway.
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Electronics. (Ångström Solar Center)
Univ Oslo, Ctr Mat Sci & Nanotechnol, Dept Phys, POB 1048, NO-0316 Oslo, Norway.
2019 (English)In: NPJ COMPUTATIONAL MATERIALS, ISSN 2057-3960, Vol. 5, article id 38Article in journal (Refereed) Published
Abstract [en]

Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using first-principles calculations, we demonstrate herein that the insertion of noble gas (i.e. He, Ne, or Ar) in ZnO results in local destabilization of electron density of the material driven by minimization of an unfavorable overlap of atomic orbitals of the noble gas and its surrounding atoms. Specifically, the noble gas defect (interstitial or substitutional) in ZnO pushes the electron density of its surrounding atoms away from the defect. Simultaneously, the host material confines the electron density of the noble gas. As a consequence, the interaction of He, Ne, or Ar with O vacancies of ZnO in different charge states q (ZnO:V-O(q)) affects the vacancy stability and their electronic structures. Remarkably, we find that the noble gas is a functional dopant that can delocalize the deep in-gap V-O(q) states and lift electrons associated with the vacancy to the conduction band.

Place, publisher, year, edition, pages
SPRINGERNATURE , 2019. Vol. 5, article id 38
National Category
Condensed Matter Physics Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-382526DOI: 10.1038/s41524-019-0174-3ISI: 000463200600001OAI: oai:DiVA.org:uu-382526DiVA, id: diva2:1307374
Funder
The Research Council of Norway, 251131Available from: 2019-04-26 Created: 2019-04-26 Last updated: 2019-04-26Bibliographically approved

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