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• W2076294377 abstract "A double-hole-mediated coupling of dopants is unraveled and confirmed in TiO2 by density-functional theory calculations. We find that when a dopant complex on neighboring oxygen sites in TiO2 has net two holes, the holes will strongly couple to each other through significant lattice relaxation. The coupling results in the formation of fully filled impurity bands lying above the valence band of TiO2, leading to a much more effective band gap reduction than that induced by monodoping or conventional donor-acceptor codoping. Our results suggest a new path for semiconductor band gap engineering." @default.
• W2076294377 created "2016-06-24" @default.
• W2076294377 creator A5010465515 @default.
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• W2076294377 date "2011-02-10" @default.
• W2076294377 modified "2023-10-13" @default.
• W2076294377 title "Double-Hole-Mediated Coupling of Dopants and Its Impact on Band Gap Engineering in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>" @default.
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• W2076294377 doi "https://doi.org/10.1103/physrevlett.106.066801" @default.
• W2076294377 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21405484" @default.
• W2076294377 hasPublicationYear "2011" @default.
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