In GaAsyN(1-y), the presence of a few percent of N induces a large reduction of the GaAs band gap that vanishes upon hydrogenation. In the present Letter, the energetics of N-H complexes and their effects on the band structure of the GaAs0.97N0.03 alloy have been investigated by first-principles density functional methods. We find that monohydrogen N-H+ and dihydrogen N-H* 2 complexes are formed depending on doping. Moreover, only N-H* 2 complexes account for the neutralization of nitrogen effects. A model is proposed that clarifies the passivation mechanism of nitrogen by H.

Structure and passivation effects of mono- and dihydrogen complexes in GaAsyN(1-y) alloys.

GIANNOZZI, Paolo;
2002

Abstract

In GaAsyN(1-y), the presence of a few percent of N induces a large reduction of the GaAs band gap that vanishes upon hydrogenation. In the present Letter, the energetics of N-H complexes and their effects on the band structure of the GaAs0.97N0.03 alloy have been investigated by first-principles density functional methods. We find that monohydrogen N-H+ and dihydrogen N-H* 2 complexes are formed depending on doping. Moreover, only N-H* 2 complexes account for the neutralization of nitrogen effects. A model is proposed that clarifies the passivation mechanism of nitrogen by H.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11390/666944
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