Grauzinyte M, Botti S, Marques MAL, Goedecker S, Flores-Livas JA (2019)
Publication Type: Journal article
Publication year: 2019
Book Volume: 21
Pages Range: 18839-18849
Journal Issue: 35
DOI: 10.1039/c9cp02711d
The zinc blende (γ) phase of copper iodide holds the record hole conductivity for intrinsic transparent p-type semiconductors. In this work, we employ a high-throughput approach to systematically explore strategies for enhancing γ-CuI further by impurity incorporation. Our objectives are not only to find a practical approach to increase the hole conductivity in CuI thin films, but also to explore the possibility for ambivalent doping. In total 64 chemical elements were investigated as possible substitutionals on either the copper or the iodine site. All chalcogen elements were found to display acceptor character when substituting iodine, with sulfur and selenium significantly enhancing carrier concentrations produced by the native V
APA:
Grauzinyte, M., Botti, S., Marques, M.A.L., Goedecker, S., & Flores-Livas, J.A. (2019). Computational acceleration of prospective dopant discovery in cuprous iodide. Physical Chemistry Chemical Physics, 21(35), 18839-18849. https://doi.org/10.1039/c9cp02711d
MLA:
Grauzinyte, Migle, et al. "Computational acceleration of prospective dopant discovery in cuprous iodide." Physical Chemistry Chemical Physics 21.35 (2019): 18839-18849.
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