First principles calculation of substitutional oxygen and oxygen-hydrogen complex in gallium arsenide

Walter M. Orellana, A. C. Ferraz

Resultado de la investigación: Article

Resumen

We report first-principles investigation of the electronic structure, atomic geometry and formation energy of the isolated substitutional oxygen impurity (OAs) and the oxygen-hydrogen pair complex (OAs-H) in GaAs. Our results for OAs in neutral charge state, show an on-site defect with an A1 midgap level occupied with one electron. The OAs-2 charge state shows an off-center displacement of 0.7 Å on the < 111 > direction associated to a JT distorion. The calculated formation energy reveal a negative-U behavior for the doubly negative charge state. For the neutral complex OAs-H, we calculated the total energy and atomic configuration for seven different positions of hydrogen atom with oxygen in the same substitutional site. The lowest energy configuration obtained from our calculations has hydrogen near a bond-center site of OAs-Ga bond, with OAs-H bond length of 1.88 Å and H-Ga of 1.54 Å. The angle between these bonds is found to be 160°. The hydrogen passivation of the impurity level is observed.

Idioma originalEnglish
Páginas (desde-hasta)93-100
Número de páginas8
PublicaciónBrazilian Journal of Physics
Volumen27
N.º4
EstadoPublished - dic 1997

Huella dactilar

gallium
energy of formation
oxygen
hydrogen
impurities
configurations
passivity
energy
hydrogen atoms
electronic structure
defects
geometry
electrons

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Citar esto

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title = "First principles calculation of substitutional oxygen and oxygen-hydrogen complex in gallium arsenide",
abstract = "We report first-principles investigation of the electronic structure, atomic geometry and formation energy of the isolated substitutional oxygen impurity (OAs) and the oxygen-hydrogen pair complex (OAs-H) in GaAs. Our results for OAs in neutral charge state, show an on-site defect with an A1 midgap level occupied with one electron. The OAs-2 charge state shows an off-center displacement of 0.7 {\AA} on the < 111 > direction associated to a JT distorion. The calculated formation energy reveal a negative-U behavior for the doubly negative charge state. For the neutral complex OAs-H, we calculated the total energy and atomic configuration for seven different positions of hydrogen atom with oxygen in the same substitutional site. The lowest energy configuration obtained from our calculations has hydrogen near a bond-center site of OAs-Ga bond, with OAs-H bond length of 1.88 {\AA} and H-Ga of 1.54 {\AA}. The angle between these bonds is found to be 160°. The hydrogen passivation of the impurity level is observed.",
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First principles calculation of substitutional oxygen and oxygen-hydrogen complex in gallium arsenide. / Orellana, Walter M.; Ferraz, A. C.

En: Brazilian Journal of Physics, Vol. 27, N.º 4, 12.1997, p. 93-100.

Resultado de la investigación: Article

TY - JOUR

T1 - First principles calculation of substitutional oxygen and oxygen-hydrogen complex in gallium arsenide

AU - Orellana, Walter M.

AU - Ferraz, A. C.

PY - 1997/12

Y1 - 1997/12

N2 - We report first-principles investigation of the electronic structure, atomic geometry and formation energy of the isolated substitutional oxygen impurity (OAs) and the oxygen-hydrogen pair complex (OAs-H) in GaAs. Our results for OAs in neutral charge state, show an on-site defect with an A1 midgap level occupied with one electron. The OAs-2 charge state shows an off-center displacement of 0.7 Å on the < 111 > direction associated to a JT distorion. The calculated formation energy reveal a negative-U behavior for the doubly negative charge state. For the neutral complex OAs-H, we calculated the total energy and atomic configuration for seven different positions of hydrogen atom with oxygen in the same substitutional site. The lowest energy configuration obtained from our calculations has hydrogen near a bond-center site of OAs-Ga bond, with OAs-H bond length of 1.88 Å and H-Ga of 1.54 Å. The angle between these bonds is found to be 160°. The hydrogen passivation of the impurity level is observed.

AB - We report first-principles investigation of the electronic structure, atomic geometry and formation energy of the isolated substitutional oxygen impurity (OAs) and the oxygen-hydrogen pair complex (OAs-H) in GaAs. Our results for OAs in neutral charge state, show an on-site defect with an A1 midgap level occupied with one electron. The OAs-2 charge state shows an off-center displacement of 0.7 Å on the < 111 > direction associated to a JT distorion. The calculated formation energy reveal a negative-U behavior for the doubly negative charge state. For the neutral complex OAs-H, we calculated the total energy and atomic configuration for seven different positions of hydrogen atom with oxygen in the same substitutional site. The lowest energy configuration obtained from our calculations has hydrogen near a bond-center site of OAs-Ga bond, with OAs-H bond length of 1.88 Å and H-Ga of 1.54 Å. The angle between these bonds is found to be 160°. The hydrogen passivation of the impurity level is observed.

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JO - Brazilian Journal of Physics

JF - Brazilian Journal of Physics

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