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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 15(21), p. 7841-7846, 2019

DOI: 10.1039/c9cp00414a

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First-principles calculations of iodine-related point defects in CsPbI3

Journal article published in 2019 by Robert A. Evarestov ORCID, Alessandro Senocrate ORCID, Eugene A. Kotomin ORCID, Joachim Maier ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

We present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications.