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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 7(20), p. 4953-4961

DOI: 10.1039/c7cp08177d

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Band alignment and charge transfer predictions of ZnO/ZnX (X = S, Se or Te) interfaces applied to solar cells: a PBE+U theoretical study

Journal article published in 2018 by Efracio Mamani Flores ORCID, Rogério Almeida Gouvea ORCID, Maurício Jeomar Piotrowski ORCID, Mário Lucio Moreira 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 performed first-principles calculations within PBE and PBE+U approximations to study ZnO and ZnX bulk systems and ZnO/ZnX interfaces (X = S, Se or Te), to the better comprehension of charge transference through the interface.