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EnglishIn 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.
http://hdl.handle.net/11390/666944| Titolo: | Structure and passivation effects of mono- and dihydrogen complexes in GaAsyN(1-y) alloys. |
| Autori interni: | GIANNOZZI, Paolo |
| Data di pubblicazione: | 2002 |
| Rivista: | PHYSICAL REVIEW LETTERS |
| 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. |
| Handle: | http://hdl.handle.net/11390/666944 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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