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- W2327764522 abstract "Cuprous oxide (Cu2O) is an attractive material for solar energy applications, but its photoconductivity is limited by minority carrier recombination caused by native defect trap states. We examine the creation of trap states by cation vacancies, using first principles calculations based on density functional theory (DFT) to analyze the electronic structure and calculate formation energies. With several DFT-based methods, a simple vacancy is predicted to be consistently more stable than a split vacancy by 0.21 ± 0.03 eV. Hybrid DFT is used to analyze the density of states and charge density distribution, predicting a delocalized hole for the simple vacancy and a localized hole for the split vacancy, in contrast to previously reported results. The differing character of the two defects indicates that they contribute to conduction via different mechanisms, with the split vacancy as the origin of the acceptor states that trap minority carriers. We explore methods of improving photoconductivity by doping Cu2O with Li, Mg, Mn, and Zn, analyzing their impact on vacancy formation energies and electronic structures. Results suggest that the Li dopant has the greatest potential to improve the photoconductivity of the oxide by inhibiting the creation of trap states." @default.
- W2327764522 created "2016-06-24" @default.
- W2327764522 creator A5052714008 @default.
- W2327764522 creator A5090200106 @default.
- W2327764522 date "2013-01-23" @default.
- W2327764522 modified "2023-10-13" @default.
- W2327764522 title "Electronic Structure of Pure and Doped Cuprous Oxide with Copper Vacancies: Suppression of Trap States" @default.
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- W2327764522 doi "https://doi.org/10.1021/cm3040278" @default.
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