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 language | English |
|---|---|
| Article number | 7308 |
| Journal | Nature Communications |
| Volume | 6 |
| DOIs | |
| Publication status | Published - Jun 24 2015 |
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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 journal › Article
}
TY - JOUR
T1 - Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements
AU - Yan, Feng
AU - Zhang, Xiuwen
AU - Yu, Yonggang G.
AU - Yu, Liping
AU - Nagaraja, Arpun
AU - Mason, Thomas O
AU - Zunger, Alex
PY - 2015/6/24
Y1 - 2015/6/24
N2 - 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.
AB - 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.
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U2 - 10.1038/ncomms8308
DO - 10.1038/ncomms8308
M3 - Article
VL - 6
JO - Nature Communications
JF - Nature Communications
SN - 2041-1723
M1 - 7308
ER -