Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core-Shell InAlN Nanorods.
Cryst Growth Des
; 24(11): 4717-4727, 2024 Jun 05.
Article
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| MEDLINE
| ID: mdl-38855578
ABSTRACT
The self-induced formation of core-shell InAlN nanorods (NRs) is addressed at the mesoscopic scale by density functional theory (DFT)-resulting parameters to develop phase field modeling (PFM). Accounting for the structural, bonding, and electronic features of immiscible semiconductor systems at the nanometer scale, we advance DFT-based procedures for computation of the parameters necessary for PFM simulation runs, namely, interfacial energies and diffusion coefficients. The developed DFT procedures conform to experimental self-induced InAlN NRs' concerning phase-separation, core/shell interface, morphology, and composition. Finally, we infer the prospects for the transferability of the coupled DFT-PFM simulation approach to a wider range of nanostructured semiconductor materials.
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Cryst Growth Des
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2024
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Article
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Suecia