Heterostructural interface engineering for ultrawide-gap nitrides from first principles: TaC/AlN and TaC/ GaN rocksalt-wurtzite interfaces

Mahatara, Sharad; Lany, Stephan

doi:10.1103/physrevapplied.22.054044

Title: Heterostructural interface engineering for ultrawide-gap nitrides from first principles: Ta C / Al N and Ta C / Ga N rocksalt-wurtzite interfaces

Journal Article · 14 November 2024 · Physical Review Applied

DOI: https://doi.org/10.1103/physrevapplied.22.054044 · OSTI ID:2479120

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National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Epitaxial lattice matching is an important condition for the formation of coherent interfaces with low defect densities. However, lattice-matched substrates with the same crystal structure as the active layer are often not available, suggesting opportunities for utilizing heterostructural interfaces. For example, at high Al contents that are interesting for ultrawide-gap applications in power electronics, Al_x⁢Ga_1-x⁢N semiconductor alloys in the (0001) orientation of the wurtzite (wz) structure become lattice-matched to (111)-oriented rocksalt (rs) Ta⁢C substrates. To predict the expected interface atomic structures under different synthesis conditions, we perform high-throughput density-functional-theory calculations, using an algorithm for systematic sampling of the possible stacking sequences of the atomic layers on the in-plane hexagonal lattice. The approach considers octahedral, tetrahedral, and prismatic coordination motifs, and is generally applicable for the modeling of commensurate rs/wz heterostructural interfaces. Our results provide guidance for synthesis control of substrate-film bonding and the polarity of ultrawide-gap Al_x⁢Ga_1-x⁢N alloys on Ta⁢C substrates.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 2479120

Report Number(s):: NREL/JA--5K00-90850; MainId:92628; UUID:7b2e373d-68b8-4429-9b44-fc39bbf92635; MainAdminId:74313

Journal Information:: Physical Review Applied, Journal Name: Physical Review Applied Journal Issue: 5 Vol. 22; ISSN 2331-7019

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Heterostructural interface engineering for ultrawide-gap nitrides from first principles: Ta C / Al N and Ta C / Ga N rocksalt-wurtzite interfaces

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