Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core–Shell InAlN Nanorods
Manoel Alves Machado Filho, W. A. Farmer, Ching‐Lien Hsiao, Renato Batista dos Santos, Lars Hultman, Jens Birch, Kumar Ankit, Gueorgui K. Gueorguiev
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.