Modeling the polaronic nature of p-type defects in Cu2O: the failure of GGA and GGA + U.

Abstract

The exact nature of the hole traps reported deep in the band gap of Cu(2)O has been a topic of vigorous debate, with copper vacancies and oxygen interstitials both having been proposed as the relevant defects. In this article, the electronic structure of acceptor-forming defects in Cu(2)O, namely, copper vacancies and oxygen interstitials, is investigated… (More)
DOI: 10.1063/1.3231869

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