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

Walter M. Orellana; A. C. Ferraz

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

Exact Sciences School

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Abstract

We report first-principles investigation of the electronic structure, atomic geometry and formation energy of the isolated substitutional oxygen impurity (O_As) and the oxygen-hydrogen pair complex (O_As-H) in GaAs. Our results for O_As in neutral charge state, show an on-site defect with an A₁ midgap level occupied with one electron. The O_As^-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 O_As-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 O_As-Ga bond, with O_As-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.

Original language	English
Pages (from-to)	93-100
Number of pages	8
Journal	Brazilian Journal of Physics
Volume	27
Issue number	4
Publication status	Published - Dec 1997

ASJC Scopus subject areas

General Physics and Astronomy

Cite this

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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.",

author = "Orellana, {Walter M.} and Ferraz, {A. C.}",

year = "1997",

month = dec,

language = "English",

volume = "27",

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journal = "Brazilian Journal of Physics",

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publisher = "Springer New York",

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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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M3 - Article

AN - SCOPUS:19044396538

SN - 0103-9733

VL - 27

SP - 93

EP - 100

JO - Brazilian Journal of Physics

JF - Brazilian Journal of Physics

IS - 4

ER -

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

Abstract

ASJC Scopus subject areas

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