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• W1549202015 startingPage "087301" @default.
• W1549202015 abstract "The N-doping effects on the electronic properties of Cu2O crystals are investigated using density functional theory. The calculated results show that N-doped Cu2O with or without oxygen vacancy exhibits different modifications of electronic band structure. In N anion-doped Cu2O, some N 2p states overlap and mix with the O 2p valence band, leading to a slight narrowing of band gap compared with the undoped Cu2O. However, it is found that the coexistence of both N impurity and oxygen vacancy contributes to band gap widening which may account for the experimentally observed optical band gap widening by N doping." @default.
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• W1549202015 date "2012-08-01" @default.
• W1549202015 modified "2023-09-23" @default.
• W1549202015 title "Oxygen vacancy in N-doped Cu₂O crystals: A density functional theory study" @default.
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• W1549202015 doi "https://doi.org/10.1088/1674-1056/21/8/087301" @default.
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