Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements

Feng Yan, Xiuwen Zhang, Yonggang G. Yu, Liping Yu, Arpun Nagaraja, Thomas O Mason, Alex Zunger

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

Transparent conductors combine two generally contradictory physical properties, but there are numerous applications where both functionalities are crucial. Previous searches focused on doping wide-gap metal oxides. Focusing instead on the family of 18 valence electron ternary ABX compounds that consist of elements A, B and X in 1:1:1 stoichiometry, we search theoretically for electronic structures that simultaneously lead to optical transparency while accommodating intrinsic defect structures that produce uncompensated free holes. This leads to the prediction of a stable, never before synthesized TaIrGe compound made of all-metal heavy atom compound. Laboratory synthesis then found it to be stable in the predicted crystal structure and p-type transparent conductor with a strong optical absorption peak at 3.36 eV and remarkably high hole mobility of 2,730 cm2V-1s-1 at room temperature. This methodology opens the way to future searches of transparent conductors in unexpected chemical groups.

Original languageEnglish
Article number7308
JournalNature Communications
Volume6
DOIs
Publication statusPublished - Jun 24 2015

Fingerprint

Hole mobility
Defect structures
heavy elements
Heavy Metals
Stoichiometry
Transparency
Oxides
Light absorption
Electronic structure
conductors
Physical properties
Crystal structure
Metals
Doping (additives)
Electrons
Atoms
Temperature
hole mobility
heavy metals
metal oxides

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)
  • Chemistry(all)
  • Physics and Astronomy(all)

Cite this

Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements. / Yan, Feng; Zhang, Xiuwen; Yu, Yonggang G.; Yu, Liping; Nagaraja, Arpun; Mason, Thomas O; Zunger, Alex.

In: Nature Communications, Vol. 6, 7308, 24.06.2015.

Research output: Contribution to journalArticle

Yan, Feng ; Zhang, Xiuwen ; Yu, Yonggang G. ; Yu, Liping ; Nagaraja, Arpun ; Mason, Thomas O ; Zunger, Alex. / Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements. In: Nature Communications. 2015 ; Vol. 6.
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