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Delafossite NaYTe2 as a transparent conductive material with bipolar conductivity: A first-principles prediction
Guangxi Novel Battery Materials Research Center of Engineering Technology, State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, School of Physical Science and Technology, Guangxi University, Nanning 530004, China.
Guangxi Novel Battery Materials Research Center of Engineering Technology, State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, School of Physical Science and Technology, Guangxi University, Nanning 530004, China.
Guangxi Novel Battery Materials Research Center of Engineering Technology, State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, School of Physical Science and Technology, Guangxi University, Nanning 530004, China.
Guangxi Novel Battery Materials Research Center of Engineering Technology, State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, School of Physical Science and Technology, Guangxi University, Nanning 530004, China.
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2024 (English)In: Journal of Physics and Chemistry of Solids, ISSN 0022-3697, E-ISSN 1879-2553, Vol. 190, article id 112002Article in journal (Refereed) Published
Abstract [en]

Doping asymmetry is a long-standing issue for the progress of wide-bandgap semiconductors, including also several transparent conductors. However, a few compounds exhibit bipolar conductivity, implying a desired band gap in combination with proper energy positions of the band edges according to the empirical doping limit rule. The present first-principles study of delafossite NaYTe2 reveals that the compound is thermodynamic stable with an optical gap energy of ∼3.0 eV and an ionization potential of 6.2 eV, and the electronic structure is thus in the range for realizing bipolar character as a transparent conductive material. In addition, the analysis of the defect properties strengthens this prediction, especially for high free carrier concentration in NaYTe2, obtained by either extrinsic doping or intrinsic defects under suitable growth conditions.

Place, publisher, year, edition, pages
Elsevier BV , 2024. Vol. 190, article id 112002
Keywords [en]
Bipolar conductivity, Defect, Electronic structure, First-principles calculations, Transparent conductive material
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-344928DOI: 10.1016/j.jpcs.2024.112002ISI: 001292026600001Scopus ID: 2-s2.0-85188705801OAI: oai:DiVA.org:kth-344928DiVA, id: diva2:1848554
Note

QC 20240409

Available from: 2024-04-03 Created: 2024-04-03 Last updated: 2024-09-05Bibliographically approved

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Persson, Clas

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