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

Dreyer, Cyrus E.; Janotti, Anderson; Van de Walle, Chris G.; Vanderbilt, David

doi:10.1103/PhysRevX.6.021038

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

Journal Article · Mon Jun 20 00:00:00 EDT 2016 · Physical Review. X

DOI:https://doi.org/10.1103/PhysRevX.6.021038· OSTI ID:1258317

Dreyer, Cyrus E.; Janotti, Anderson; Van de Walle, Chris G.; Vanderbilt, David

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.

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Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0010689

OSTI ID:: 1258317

Alternate ID(s):: OSTI ID: 1286005

Journal Information:: Physical Review. X, Journal Name: Physical Review. X Vol. 6 Journal Issue: 2; ISSN 2160-3308

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 105 works

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36 MATERIALS SCIENCE
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piezoelectric coefficients
algan/gan heterostructures
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Title: Correct Implementation of Polarization Constants in Wurtzite Materials and Impact on III-Nitrides

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