Transition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculations

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dc.contributor.authorUsseinov, A. B.
dc.contributor.authorZhukovskii, Yu. F.
dc.contributor.authorKotomin, Eugene A.
dc.contributor.authorAkilbekov, A. T.
dc.contributor.authorZdorovets, M. V.
dc.contributor.authorBaubekova, G. M.
dc.contributor.authorKaripbayev, Zh. T.
dc.date.accessioned2020-08-26T10:46:34Z
dc.date.available2020-08-26T10:46:34Z
dc.date.issued2018
dc.descriptionThis research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano-and optoelectronic applications» and Latvian Super Cluster (LASC), installed in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to D. Gryaznov, A. Popov and A. Dauletbekova for stimulating discussions.en_US
dc.description.abstractLarge scale ab-initio calculations are carried out to study the charge state transition levels of nitrogen and phosphorus impurity defects in zinc oxide crystals using the DFT-LCAO approximation as implemented into the CRYSTAL computer code. It is shown that at a high concentration of defects (close location of defects) their formation energy is underestimated due to a significant delocalization of the charge within the supercell. After inclusion the energy offset correction and defect-defective interaction, the formation energy is improved, in a comparison with that calculated in a large supercell. The optical transition levels obtained by a direct calculation confirm the experimental observation: nitrogen and phosphorus impurities are deep acceptor centers with large formation energy in a charged state and, therefore, cannot serve as the effective source of hole charge. The obtained results are in good agreement with the previous theoretical work, in which other calculation methods were used, and are capable of qualitatively describing the energy characteristics of the charged defects.en_US
dc.description.sponsorshipUniversity of Latvia; Institute of Solid State Physics, Chinese Academy of Sciences; Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART²en_US
dc.identifier.doi10.1088/1742-6596/1115/4/042064
dc.identifier.issn1742-6588
dc.identifier.urihttps://dspace.lu.lv/dspace/handle/7/52480
dc.language.isoengen_US
dc.publisherInstitute of Physics Publishingen_US
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/739508/EU/Centre of Advanced Material Research and Technology Transfer/CAMART²en_US
dc.relation.ispartofseriesJournal of Physics: Conference Series;1115 (4), 042064
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectResearch Subject Categories::NATURAL SCIENCES:Physicsen_US
dc.titleTransition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculationsen_US
dc.typeinfo:eu-repo/semantics/conferenceObjecten_US
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