Identification and design principles of low hole effective mass p-type transparent conducting oxides

Geoffroy Hautier (), Anna Miglio, Gerbrand Ceder, Gian-Marco Rignanese and Xavier Gonze
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Geoffroy Hautier: Institut de la matière condensée et des nanosciences (IMCN), European Theoretical Spectroscopy Facility (ETSF), Université Catholique de Louvain, Chemin des étoiles 8, bte L7.03.01
Anna Miglio: Institut de la matière condensée et des nanosciences (IMCN), European Theoretical Spectroscopy Facility (ETSF), Université Catholique de Louvain, Chemin des étoiles 8, bte L7.03.01
Gerbrand Ceder: Massachusetts Institute of Technology
Gian-Marco Rignanese: Institut de la matière condensée et des nanosciences (IMCN), European Theoretical Spectroscopy Facility (ETSF), Université Catholique de Louvain, Chemin des étoiles 8, bte L7.03.01
Xavier Gonze: Institut de la matière condensée et des nanosciences (IMCN), European Theoretical Spectroscopy Facility (ETSF), Université Catholique de Louvain, Chemin des étoiles 8, bte L7.03.01

Nature Communications, 2013, vol. 4, issue 1, 1-7

Abstract: Abstract The development of high-performance transparent conducting oxides is critical to many technologies from transparent electronics to solar cells. Whereas n-type transparent conducting oxides are present in many devices, their p-type counterparts are not largely commercialized, as they exhibit much lower carrier mobilities due to the large hole effective masses of most oxides. Here we conduct a high-throughput computational search on thousands of binary and ternary oxides and identify several highly promising compounds displaying exceptionally low hole effective masses (up to an order of magnitude lower than state-of-the-art p-type transparent conducting oxides), as well as wide band gaps. In addition to the discovery of specific compounds, the chemical rationalization of our findings opens new directions, beyond current Cu-based chemistries, for the design and development of future p-type transparent conducting oxides.

Date: 2013
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DOI: 10.1038/ncomms3292

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