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Delafossite NaYTe2 ...
Delafossite NaYTe2 as a transparent conductive material with bipolar conductivity: A first-principles prediction
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- Zhang, Xiaotian (author)
- 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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- Lin, Changqing (author)
- 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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- Guo, Xinyi (author)
- 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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- Xue, Yang (author)
- 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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- Liang, Xianqing (author)
- 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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- Zhou, Wenzheng (author)
- 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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- Persson, Clas (author)
- KTH,Processer,Department of Physics and Centre for Materials Science and Nanotechnology, University of Oslo, NO-0316, Oslo, Norway
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- Huang, Dan (author)
- 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 Key Laboratory of Precision Navigation Technology and Application, Guilin University of Electronic Technology, Guilin 541004, China; Guangxi Key Laboratory of Electrochemical Energy Materials, School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China
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(creator_code:org_t)
- Elsevier BV, 2024
- 2024
- English.
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In: Journal of Physics and Chemistry of Solids. - : Elsevier BV. - 0022-3697 .- 1879-2553. ; 190
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Keyword
- Bipolar conductivity
- Defect
- Electronic structure
- First-principles calculations
- Transparent conductive material
Publication and Content Type
- ref (subject category)
- art (subject category)
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