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Band alignments and polarization properties of the Zn-IV-nitrides

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Abstract

Zn-IV-nitrides have a range of potential applications in electronic and optoelectronic devices and can be integrated with currently used III-nitride semiconductors and their alloys. Using hybrid density functional theory, we examine band gaps, band offsets, and polarization properties of the Zn-IV-nitrides and the ramifications of these properties on heterointerfaces formed between the Zn-IV-nitrides and III-nitrides. We find a type-II band alignment between ZnGeN2 and GaN, where the valence band of GaN is 0.28 eV above the valence band of ZnGeN2. Heterostructures between Zn-IV-nitrides and III-nitrides result in interface charges that allow for novel heterostructures and increased control over polarization fields. We find that an interface between InxGa1−xN and ZnGeN2 can lead to zero interfacial polarization charge; however, the band alignments are unfavorable for carrier confinement in light-emitting devices. At the interface between AlN and ZnSiN2, we predict a large two-dimensional electron gas to form, confined to the ZnSiN2 layer.

Graphical abstract: Band alignments and polarization properties of the Zn-IV-nitrides

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Article information


Submitted
28 Mar 2020
Accepted
06 May 2020
First published
15 May 2020

J. Mater. Chem. C, 2020, Advance Article
Article type
Paper

Band alignments and polarization properties of the Zn-IV-nitrides

N. L. Adamski, D. Wickramaratne and C. G. Van de Walle, J. Mater. Chem. C, 2020, Advance Article , DOI: 10.1039/D0TC01578D

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