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- W2059290747 abstract "Abstract Hybrid exchange density functional theory is used to study the wide band gap chalcopyrite CuGaSe 2 . The formation energies of the experimentally observed (4 × 1) and (1 × 1) atomic scale reconstructions on the CuGaSe 2 (001) surface are calculated for different environmental conditions. The results suggest that a Se-rich (1 × 1) reconstruction, and a Cu-poor, Se-rich (4 × 1) reconstruction, are the only stable surfaces under all the studied environmental conditions. Two complementary mechanisms for the stabilisation of CuGaSe 2 surfaces are proposed, and it is suggested that the presence of Na stabilises the (4 × 1) reconstructions, making them the stable terminations under Na-rich conditions." @default.
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- W2059290747 date "2012-02-01" @default.
- W2059290747 modified "2023-09-26" @default.
- W2059290747 title "Atomic structure of the (001) surface of CuGaSe2" @default.
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- W2059290747 doi "https://doi.org/10.1016/j.susc.2011.11.018" @default.
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