2006
DOI: 10.1103/physrevb.74.035211
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Nitrogen incorporation and lattice constant of strained diluteGaAs1xNxlayers on GaAs (001): Anab initiostudy

Abstract: Various nitrogen-related defects in GaAs 1−x N x are studied within the framework of the density-functional theory using a plane-wave pseudopotential method. We use a biaxially strained periodic 64-atom supercell corresponding to coherent growth on a GaAs ͑001͒ substrate, containing up to four N atoms. The ͑001͒ lattice constants a Ќ , strain coefficients ␣, and formation energies of the following configurations are calculated: substitutional N As , N interstitials, N clusters on one As site, and N clusters on… Show more

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Cited by 13 publications
(8 citation statements)
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“…All four spectra in Figs. 8,10 This calibration factor is close to the value one would expect for a linear interpolation of the lattice constant between GaAs and GaN, following Vegard's law. The sample with the strong in-gap emission in Fig.…”
Section: Resultssupporting
confidence: 76%
“…All four spectra in Figs. 8,10 This calibration factor is close to the value one would expect for a linear interpolation of the lattice constant between GaAs and GaN, following Vegard's law. The sample with the strong in-gap emission in Fig.…”
Section: Resultssupporting
confidence: 76%
“…In principle it is possible that the surfactant does not actually increase the N concentration but rather causes the nitrogen to incorporate into a different site in the lattice since we are inferring the nitrogen concentration only from x-ray diffraction measurements of the lattice constant. For example in GaAs1-yNy grown by metal organic chemical vapour deposition, there is evidence for non-substitutional N when y>3% [30,34,35]. However non-substitutional nitrogen is unlikely to be the explanation for the lattice constant changes that occur in the surfactant growth experiments discussed here.…”
Section: Mbe Growth With Bismuthmentioning
confidence: 69%
“…19 In GaAs, while an isolated V Ga defect is nonradiative, donor-V Ga complexes generate radiative centers evidenced by a band located about 320 meV below the gap with a FWHM close to 180 meV. 23,24 The energy position and FWHM of the low-energy emission in our samples, together with the annealing dependance of its intensity, thus, strongly suggests that the deep radiative center at its origin involves a N-bound Ga vacancy, possibly stabilized and optically activated by hydrogen. They also reported a fivefold decrease of the V Ga concentration after annealing at 700°C.…”
Section: Resultsmentioning
confidence: 99%