First principles study of hBN-AlN short-period superlattice heterostructures

Spataru, Catalin D.; Crawford, Mary H.; Allerman, Andrew A.

doi:10.1063/1.5052140

Cited by 5 publications

(2 citation statements)

References 33 publications

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“…Using eq , by substituting the GaN film thickness at the onset of self-exfoliation, i.e., 1 μm in this case, the internal stress of the film, and material parameters, an h- BN/AlN interface binding energy (γ BN‑AlN ) of 54 meV was obtained. The interface binding energy of BN/AlN obtained in this study is comparable to those of AlN-BN (33 meV), Al-BN (52 meV), and Au-Graphene (59 meV) interfaces, but higher than that (17 meV) of h- BN/sapphire, implying that the GaN films on h- BN/sapphire are easier to exfoliate than those on h- BN/AlN. ,− …”

Section: Resultssupporting

confidence: 59%

Epitaxial Growth of GaN/AlN on h-BN/Si(111) by Metal–Organic Chemical Vapor Deposition: An Interface Analysis

Loganathan

Rather

Lin

et al. 2023

ACS Appl. Electron. Mater.

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Among III-nitride semiconductors, hexagonal boron nitride (h-BN) has a two-dimensional crystal structure and can be used as an insulator for nanotransistors or a substrate release layer for flexible electronics, which heavily rely on its interface properties. In this study, h-BN films were successfully grown on 150 mm Si(111) substrates by metal−organic chemical vapor deposition using AlN as a nucleation layer, and van der Waals epitaxy of GaN on the h-BN films was investigated, including the challenges of exfoliation of epilayers. As a result of the accumulated stress in GaN films during growth, self-exfoliation of GaN films was observed on GaN of thickness 1 μm and more. This issue was resolved by decreasing the h-BN thickness from 8 to 3 nm and lower, which results in improved crystal quality as evidenced by the smaller linewidth of the (0002) GaN X-ray rocking curves. Based on the exfoliation behavior of a series of GaN grown with different thicknesses, a self-exfoliation mechanism was proposed and an interface binding energy of 54 meV was estimated for the h-BN/AlN interface.

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Section: Resultssupporting

confidence: 59%

Epitaxial Growth of GaN/AlN on h-BN/Si(111) by Metal–Organic Chemical Vapor Deposition: An Interface Analysis

Loganathan

Rather

Lin

et al. 2023

ACS Appl. Electron. Mater.

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“…From the Schrödinger-Poisson study, the conduction band and square wave functions of the hBN GaN structure were calculated without considering strain or internal fields. The lattice mismatch between hBN and GaN will produce interfacial strain which will alter the conduction band, shifting the finite wells' eigenenergies and minibands [66]. DFT is an essential tool in materials science and has been used for many projects such as chemical manufacturing, metallurgy, and even describing planet formation.…”

Section: Chapter 4: Conclusion and Future Workmentioning

confidence: 99%

Investigation of Phonon Polaritons in an hBN GaN Heterostructure

O'Hearn¹

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Accurate prediction of the properties of materials using the CAM‐B3LYP density functional

Reimers

Ford

et al. 2021

J Comput Chem

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Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in materials science are rare. We describe an implementation of the CAM-B3LYP range-separated functional within the Vienna Ab-initio Simulation Package (VASP) framework, together with its analytical functional derivatives.Results obtained for eight representative materials: aluminum, diamond, graphene, silicon, NaCl, MgO, 2D h-BN, and 3D h-BN, indicate that CAM-B3LYP predictions embody mean-absolute deviations (MAD) compared to HSE06 that are reduced by a factor of six for lattice parameters, four for quasiparticle band gaps, three for the lowest optical excitation energies, and six for exciton binding energies. Further, CAM-B3LYP appears competitive compared to ab initio G 0 W 0 and Bethe-Salpeter equation approaches. The CAM-B3LYP implementation in VASP was verified by comparison of optimized geometries and reaction energies for isolated molecules taken from the ACCDB database, evaluated in large periodic unit cells, to analogous results obtained using Gaussian basis sets. Using standard GW pseudopotentials and energy cutoffs for the plane-wave calculations and the aug-cc-pV5Z basis set for the atomic-basis ones, the MAD in energy for 1738 chemical reactions was 0.34 kcal mol À1 , while for 480 unique bond lengths this was 0.0036 Å; these values reduced to 0.28 kcal mol À1 (largest error 0.94 kcal mol À1 ) and 0.0009 Å by increasing the plane-wave cutoff energy to 850 eV.

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First principles study of hBN-AlN short-period superlattice heterostructures

Cited by 5 publications

References 33 publications

Epitaxial Growth of GaN/AlN on h-BN/Si(111) by Metal–Organic Chemical Vapor Deposition: An Interface Analysis

Epitaxial Growth of GaN/AlN on h-BN/Si(111) by Metal–Organic Chemical Vapor Deposition: An Interface Analysis

Investigation of Phonon Polaritons in an hBN GaN Heterostructure

Accurate prediction of the properties of materials using the CAM‐B3LYP density functional

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