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Delafossite NaYTe2 as a transparent conductive material with bipolar conductivity: A first-principles prediction

Zhang, Xiaotian (författare)
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
Lin, Changqing (författare)
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
Guo, Xinyi (författare)
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 (författare)
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
Liang, Xianqing (författare)
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
Zhou, Wenzheng (författare)
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
Persson, Clas (författare)
KTH,Processer,Department of Physics and Centre for Materials Science and Nanotechnology, University of Oslo, NO-0316, Oslo, Norway
Huang, Dan (författare)
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
Engelska.
Ingår i: Journal of Physics and Chemistry of Solids. - : Elsevier BV. - 0022-3697 .- 1879-2553. ; 190
  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
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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.

Ämnesord

NATURVETENSKAP  -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Condensed Matter Physics (hsv//eng)

Nyckelord

Bipolar conductivity
Defect
Electronic structure
First-principles calculations
Transparent conductive material

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