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• W1995221160 abstract "Applying a generalized Koopmans condition to recover the linear behavior of the energy with respect to the fractional occupation number, we find that substitutional nitrogen $({text{N}}_{text{O}})$ in ZnO is a deep acceptor with an ionization energy of 1.6 eV, which is prohibitively large for $p$-type conductivity. Testing the generalized Koopmans condition in computationally more demanding hybrid-functional calculations, we obtain a very similar result for ${text{N}}_{text{O}}$, but find that the simultaneous correction of defect (acceptor-level) and host (band-gap) properties remains challenging in hybrid methods. The deep character of anion-site acceptors in ZnO has important consequences for the concept of codoping, as we show that nominally charge-compensated impurity pairs such as $({text{N}}_{text{O}}text{ensuremath{-}}{text{Ga}}_{text{Zn}})$ or $({text{C}}_{text{O}}text{ensuremath{-}}{text{Ti}}_{text{Zn}})$ have positively charged states in the gap that act as hole traps." @default.
• W1995221160 created "2016-06-24" @default.
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• W1995221160 date "2010-05-19" @default.
• W1995221160 modified "2023-10-02" @default.
• W1995221160 title "Generalized Koopmans density functional calculations reveal the deep acceptor state of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mtext>N</mml:mtext><mml:mtext>O</mml:mtext></mml:msub></mml:mrow></mml:math>in ZnO" @default.
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• W1995221160 doi "https://doi.org/10.1103/physrevb.81.205209" @default.
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