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Title: Intrinsic deep hole trap levels in Cu2O with self-consistent repulsive coulomb energy
Authors: Huang, B 
Issue Date: 2016
Publisher: Pergamon Press
Source: Solid state communications, 2016, v. 230, p. 49-53 How to cite?
Journal: Solid state communications 
Abstract: The large error of the DFT+U method on full-filled shell metal oxides is due to the residue of self-energy from the localized d orbitals of cations and p orbitals of the anions. U parameters are selfconsistently found to achieve the analytical self-energy cancellation. The improved band structures based on relaxed lattices of Cu2O are shown based on minimization of self-energy error. The experimentally reported intrinsic p-type trap levels are contributed by both Cu-vacancy and the O-interstitial defects in Cu2O. The latter defect has the lowest formation energy but contributes a deep hole trap level while the Cuvacancy has higher energy cost but acting as a shallow acceptor. Both present single-particle levels spread over nearby the valence band edge, consistent to the trend of defects transition levels. By this calculation approach, we also elucidated the entanglement of strong p-d orbital coupling to unravel the screened Coulomb potential of fully filled shells.
ISSN: 0038-1098
EISSN: 1879-2766
DOI: 10.1016/j.ssc.2016.01.008
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