Upon weak N alloying, GaAs exhibits a giant photoluminescence redshift, a reduction of the lattice constant, and an increase of the electron effective mass. Post-growth hydrogenation was experimentally observed to restore the band gap, lattice constant, and effective mass to those of pure GaAs. We present ab initio density-functional calculations on pristine and hydrogenated GaAsN showing that the formation of N-H-2* complexes explains all three effects. We also discuss the gap bowing and some of the structural properties of GaAsN.
Lattice constant, effective mass, and gap recovery in hydrogenated GaAs1-xNx
FIORENTINI, VINCENZO
2004-01-01
Abstract
Upon weak N alloying, GaAs exhibits a giant photoluminescence redshift, a reduction of the lattice constant, and an increase of the electron effective mass. Post-growth hydrogenation was experimentally observed to restore the band gap, lattice constant, and effective mass to those of pure GaAs. We present ab initio density-functional calculations on pristine and hydrogenated GaAsN showing that the formation of N-H-2* complexes explains all three effects. We also discuss the gap bowing and some of the structural properties of GaAsN.
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