Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core-Shell InAlN Nanorods

Manoel Alves Machado Filho, William Farmer, Ching Lien Hsiao, Renato Batista dos Santos, Lars Hultman, Jens Birch, Kumar Ankit, Gueorgui Kostov Gueorguiev

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)4717-4727
Number of pages11
JournalCrystal Growth and Design
Volume24
Issue number11
DOIs
StatePublished - Jun 5 2024
Externally publishedYes

ASJC Scopus subject areas

  • General Chemistry
  • General Materials Science
  • Condensed Matter Physics

Fingerprint

Dive into the research topics of 'Density Functional Theory-Fed Phase Field Model for Semiconductor Nanostructures: The Case of Self-Induced Core-Shell InAlN Nanorods'. Together they form a unique fingerprint.

Cite this