Interactions Between Nitrogen, Hydrogen, and Gallium Vacancies in GaAs1-xNx Alloys

A. Janotti; Su Huai Wei; S. B. Zhang; Sarah Kurtz; C. G. Van de Walle

doi:10.1103/PhysRevB.67.161201

Interactions Between Nitrogen, Hydrogen, and Gallium Vacancies in GaAs1-xNx Alloys

A. Janotti
, Su Huai Wei
, S. B. Zhang
, Sarah Kurtz
, C. G. Van de Walle

Materials Science

Research output: Contribution to journal › Article › peer-review

103 Scopus Citations

Abstract

The effects of H on the interaction between Ga vacancies (formula presented) and N in (formula presented) dilute alloys are studied through first-principles total-energy calculations. We find that N binds to Ga vacancies and that in the presence of H this binding is enhanced. The formation energy of (formula presented) bonded to N and H (resulting in a (formula presented) complex) can be more than 2 eV lower than that of the isolated Ga vacancy (formula presented) in GaAs. Our finding that the concentration of (formula presented) increases with N and even more in the presence of H allows us to interpret several recent experiments.

Original language	American English
Article number	161201
Pages (from-to)	1612011-1612014
Number of pages	4
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	67
Issue number	16
DOIs	https://doi.org/10.1103/PhysRevB.67.161201
State	Published - 30 Apr 2003

NLR Publication Number

NREL/JA-590-34433

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10.1103/PhysRevB.67.161201

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title = "Interactions Between Nitrogen, Hydrogen, and Gallium Vacancies in GaAs1-xNx Alloys",

abstract = "The effects of H on the interaction between Ga vacancies (formula presented) and N in (formula presented) dilute alloys are studied through first-principles total-energy calculations. We find that N binds to Ga vacancies and that in the presence of H this binding is enhanced. The formation energy of (formula presented) bonded to N and H (resulting in a (formula presented) complex) can be more than 2 eV lower than that of the isolated Ga vacancy (formula presented) in GaAs. Our finding that the concentration of (formula presented) increases with N and even more in the presence of H allows us to interpret several recent experiments.",

author = "A. Janotti and Wei, \{Su Huai\} and Zhang, \{S. B.\} and Sarah Kurtz and \{Van de Walle\}, \{C. G.\}",

year = "2003",

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doi = "10.1103/PhysRevB.67.161201",

language = "American English",

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journal = "Physical Review B - Condensed Matter and Materials Physics",

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T1 - Interactions Between Nitrogen, Hydrogen, and Gallium Vacancies in GaAs1-xNx Alloys

AU - Janotti, A.

AU - Wei, Su Huai

AU - Zhang, S. B.

AU - Kurtz, Sarah

AU - Van de Walle, C. G.

PY - 2003/4/30

Y1 - 2003/4/30

N2 - The effects of H on the interaction between Ga vacancies (formula presented) and N in (formula presented) dilute alloys are studied through first-principles total-energy calculations. We find that N binds to Ga vacancies and that in the presence of H this binding is enhanced. The formation energy of (formula presented) bonded to N and H (resulting in a (formula presented) complex) can be more than 2 eV lower than that of the isolated Ga vacancy (formula presented) in GaAs. Our finding that the concentration of (formula presented) increases with N and even more in the presence of H allows us to interpret several recent experiments.

AB - The effects of H on the interaction between Ga vacancies (formula presented) and N in (formula presented) dilute alloys are studied through first-principles total-energy calculations. We find that N binds to Ga vacancies and that in the presence of H this binding is enhanced. The formation energy of (formula presented) bonded to N and H (resulting in a (formula presented) complex) can be more than 2 eV lower than that of the isolated Ga vacancy (formula presented) in GaAs. Our finding that the concentration of (formula presented) increases with N and even more in the presence of H allows us to interpret several recent experiments.

UR - https://www.scopus.com/pages/publications/0345822483

U2 - 10.1103/PhysRevB.67.161201

DO - 10.1103/PhysRevB.67.161201

M3 - Article

AN - SCOPUS:0345822483

SN - 1098-0121

VL - 67

SP - 1612011

EP - 1612014

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 16

M1 - 161201

ER -

Interactions Between Nitrogen, Hydrogen, and Gallium Vacancies in GaAs1-xNx Alloys

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