TY - JOUR
T1 - Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures
T2 - The Case of Self-Induced Core-Shell InAlN Nanorods
AU - Filho, Manoel Alves Machado
AU - Farmer, William
AU - Hsiao, Ching Lien
AU - dos Santos, Renato Batista
AU - Hultman, Lars
AU - Birch, Jens
AU - Ankit, Kumar
AU - Gueorguiev, Gueorgui Kostov
N1 - Publisher Copyright:
© 2024 The Authors. Published by American Chemical Society
PY - 2024/6/5
Y1 - 2024/6/5
N2 - 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.
AB - 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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U2 - 10.1021/acs.cgd.4c00316
DO - 10.1021/acs.cgd.4c00316
M3 - Article
AN - SCOPUS:85193441913
SN - 1528-7483
VL - 24
SP - 4717
EP - 4727
JO - Crystal Growth and Design
JF - Crystal Growth and Design
IS - 11
ER -