title: Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements.
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 cm(2) V(-1) s(-1) at room temperature. This methodology opens the way to future searches of transparent conductors in unexpected chemical groups.
authors.affiliation: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors.forename: Feng
authors.initials: F
authors.lastname: Yan
authors.affiliation: Renewable and Sustainable Energy Institute, University of Colorado, Boulder, Colorado 80309, USA.
authors.forename: Xiuwen
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Renewable and Sustainable Energy Institute, University of Colorado, Boulder, Colorado 80309, USA.
authors.forename: Yonggang G
authors.initials: YG
authors.lastname: Yu
authors.affiliation: Office of the Vice Chancellor for Research and Materials Science and Engineering Program, University of Colorado, Boulder, Colorado 80309, USA.
authors.forename: Liping
authors.initials: L
authors.lastname: Yu
authors.affiliation: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors.forename: Arpun
authors.initials: A
authors.lastname: Nagaraja
authors.affiliation: Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA.
authors.forename: Thomas O
authors.initials: TO
authors.lastname: Mason
authors.affiliation: Renewable and Sustainable Energy Institute, University of Colorado, Boulder, Colorado 80309, USA.
authors.forename: Alex
authors.initials: A
authors.lastname: Zunger