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 and Alex Zunger ()
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Feng Yan: Northwestern University
Xiuwen Zhang: Renewable and Sustainable Energy Institute, University of Colorado
Yonggang G. Yu: Renewable and Sustainable Energy Institute, University of Colorado
Liping Yu: Office of the Vice Chancellor for Research and Materials Science and Engineering Program, University of Colorado
Arpun Nagaraja: Northwestern University
Thomas O. Mason: Northwestern University
Alex Zunger: Renewable and Sustainable Energy Institute, University of Colorado

Nature Communications, 2015, vol. 6, issue 1, 1-8

Abstract: 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 cm2 V−1 s−1 at room temperature. This methodology opens the way to future searches of transparent conductors in unexpected chemical groups.

Date: 2015
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DOI: 10.1038/ncomms8308

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