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

• Published in: Nature communications Vol. 4; no. 1; p. 2292
• Main Authors: Hautier, Geoffroy, Miglio, Anna, Ceder, Gerbrand, Rignanese, Gian-Marco, Gonze, Xavier
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 13-08-2013; Nature Publishing Group; Nature Pub. Group
• Subjects: 639/301/119/995; Humanities and Social Sciences; multidisciplinary; Science; Science (multidisciplinary)
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/ncomms3292

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.
More efficient solar cell designs require transparent conducting oxides with higher carrier mobility. Hautier
et al.
report a high-throughput computational search for
p
-type oxides with wide band gap and low hole effective masses, and identify two promising compounds out of thousands of candidates.