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Computational acceleration of prospective dopant discovery in cuprous iodide

Authors: M. Graužinyte, S. Botti, M.A.L. Marques, S. Goedecker, and J.A. Flores-Livas

Ref.: Phys. Chem. Chem. Phys. (inside front cover, selected as a 2019 HOT PCCP Article) 21, 18839-18849 (2019)

Abstract: Copper iodide in the zincblende (γ) phase is a naturally p-type transparent semiconductor with record hole conductivity. We employ a high-throughput approach to explore systematically the possibility of doping ofγ-CuIthrough impurity incorporation. Our objective is not only to find a practical approach to increase p-type conduction in CuI thin films, but also to evaluate the possibility of ambivalent doping in this compound. In total we investigated 64 chemical elements as possible substitutions of either the copper or the iodine site. For the most interesting cases, we also considered interstitial positions. All chalcogen elements were found to display acceptor character when substituting iodine, with sulfur and selenium significantly enhancing carrier concentrations produced by the native VCu defects under conditions most favorable for impurity incorporation.Furthermore, eight impurities suitable for n-type doping were discovered. Unfortunately, our work also reveals that donor doping is significantly hindered by the compensating native defects in cuprous iodide making ambipolar doping of this material unlikely. Finally, we investigated how the presence of impurities changes the optical properties of CuI. In the majority of the interesting cases, we found no deep states in the band-gap, showing that CuI remains transparent upon doping.

Citations: 7 (Google scholar)

DOI: 10.1039/C9CP02711D

Bibtex:

@article{Grau_inyt__2019,
	doi = {10.1039/c9cp02711d},
	url = {https://doi.org/10.1039%2Fc9cp02711d},
	year = 2019,
	publisher = {Royal Society of Chemistry ({RSC})},
	volume = {21},
	number = {35},
	pages = {18839--18849},
	author = {Migl{\.{e}} Grau{\v{z}}inyt{\.{e}} and Silvana Botti and Miguel A. L. Marques and Stefan Goedecker and Jos{\'{e}} A. Flores-Livas},
	title = {Computational acceleration of prospective dopant discovery in cuprous iodide},
	journal = {Physical Chemistry Chemical Physics}
}