Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides

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

Research output: Contribution to journalArticlepeer-review

47 Scopus citations

Abstract

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.

Original languageEnglish (US)
Article number021038
JournalPhysical Review X
Volume6
Issue number2
DOIs
StatePublished - 2016

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Correct implementation of polarization constants in wurtzite materials and impact on III-nitrides'. Together they form a unique fingerprint.

Cite this