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

102 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

NREL Publication Number

NREL/JA-590-34433

Access to Document

10.1103/PhysRevB.67.161201

Cite this

@article{368e45c6e5fe457bb15f7fd9024e1c1d,

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",

month = apr,

day = "30",

doi = "10.1103/PhysRevB.67.161201",

language = "American English",

volume = "67",

pages = "1612011--1612014",

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

issn = "1098-0121",

publisher = "American Physical Society",

number = "16",

}

TY - JOUR

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 - http://www.scopus.com/inward/record.url?scp=0345822483&partnerID=8YFLogxK

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

Abstract

NREL Publication Number

Access to Document

Other files and links

Fingerprint

Cite this