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Title: Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides

Abstract

Here, accurate values for polarization discontinuities between pyroelectric materials are critical for understanding and designing the electronic properties of heterostructures. For wurtzite materials, the zincblende structure has been used in the literature as a reference to determine the effective spontaneous polarization constants. We show that, because the zincblende structure has a nonzero formal polarization, this method results in a spurious contribution to the spontaneous polarization differences between materials. In addition, we address the correct choice of "improper" versus "proper" piezoelectric constants. For the technologically important III-nitride materials GaN, AlN, and InN, we determine polarization discontinuities using a consistent reference based on the layered hexagonal structure and the correct choice of piezoelectric constants, and discuss the results in light of available experimental data.

Authors:
; ; ;
Publication Date:
Research Org.:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1258317
Alternate Identifier(s):
OSTI ID: 1286005
Grant/Contract Number:  
AC02-05CH11231; SC0010689
Resource Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Name: Physical Review. X Journal Volume: 6 Journal Issue: 2; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; aluminum nitride; gallium nitride; quantum-wells; alxga1-xn/gan heterostructures; piezoelectric coefficients; algan/gan heterostructures; electron-gas; thin-films; transistors; fields

Citation Formats

Dreyer, Cyrus E., Janotti, Anderson, Van de Walle, Chris G., and Vanderbilt, David. Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides. United States: N. p., 2016. Web. doi:10.1103/PhysRevX.6.021038.
Dreyer, Cyrus E., Janotti, Anderson, Van de Walle, Chris G., & Vanderbilt, David. Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides. United States. https://doi.org/10.1103/PhysRevX.6.021038
Dreyer, Cyrus E., Janotti, Anderson, Van de Walle, Chris G., and Vanderbilt, David. Mon . "Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides". United States. https://doi.org/10.1103/PhysRevX.6.021038.
@article{osti_1258317,
title = {Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides},
author = {Dreyer, Cyrus E. and Janotti, Anderson and Van de Walle, Chris G. and Vanderbilt, David},
abstractNote = {Here, accurate values for polarization discontinuities between pyroelectric materials are critical for understanding and designing the electronic properties of heterostructures. For wurtzite materials, the zincblende structure has been used in the literature as a reference to determine the effective spontaneous polarization constants. We show that, because the zincblende structure has a nonzero formal polarization, this method results in a spurious contribution to the spontaneous polarization differences between materials. In addition, we address the correct choice of "improper" versus "proper" piezoelectric constants. For the technologically important III-nitride materials GaN, AlN, and InN, we determine polarization discontinuities using a consistent reference based on the layered hexagonal structure and the correct choice of piezoelectric constants, and discuss the results in light of available experimental data.},
doi = {10.1103/PhysRevX.6.021038},
journal = {Physical Review. X},
number = 2,
volume = 6,
place = {United States},
year = {2016},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevX.6.021038

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Cited by: 8 works
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