N-type doping in Cu2O with F, Cl, and Br: A first-principles study

Qiong Bai, Weichao Wang, Qiming Zhang, Meng Tao

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33 Scopus citations


The n-type doping in the cuprous oxide (Cu2O) synthesized from an acidic solution environment has been studied by the first-principles calculations. The dopants of F, Cl, and Br in substitution of an O atom have low formation energies. They present an n-type conduction behavior with donor levels below but close to the bottom of the conduction bands. The Cl dopant has the shallowest donor level among the three halogens. The results are in good agreement with the very recent experimental results.

Original languageEnglish (US)
Article number023709
JournalJournal of Applied Physics
Issue number2
StatePublished - Jan 15 2012
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy


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