Heterostructure engineering for wurtzite LaN

Rowberg, A. J. E.; Mu, S.; Van de Walle, C. G.

doi:10.1063/5.0255815

Heterostructure engineering for wurtzite LaN

Journal Article · Tue May 20 00:00:00 EDT 2025 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0255815· OSTI ID:2587280

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Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Univ. of California, Santa Barbara, CA (United States)
Univ. of California, Santa Barbara, CA (United States); Univ. of South Carolina, Columbia, SC (United States)
Univ. of California, Santa Barbara, CA (United States)

Wurtzite LaN (wz-LaN) is a semiconducting nitride with favorable piezoelectric and ferroelectric properties, making it promising for applications in electronics. Here, we use first-principles density functional theory with a hybrid functional to investigate several features that are key for its use in heterostructures. First, for the purposes of growing wz-LaN on a substrate or designing a heterostructure, we show that it can be lattice-matched with a number of cubic materials along their [111] axes. We also evaluate the bound charge at such interfaces, taking into account both the polarization discontinuity and the piezoelectric polarization due to pseudomorphic strain. Second, we investigate band alignments and assess the results for interfaces with zincblende-, rocksalt-, and perovskite-structure compounds, along with chemically similar wurtzite and rocksalt nitrides. Our results provide guidance for the development of electronic devices based on wz-LaN.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOD; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-07NA27344; SC0010689

OSTI ID:: 2587280

Report Number(s):: LLNL--JRNL-871853

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Journal Issue: 19 Vol. 162; ISSN 1089-7690; ISSN 0021-9606

Publisher:: AIP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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