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

Machado Filho, Manoel AlvesLinköpings universitet,Tunnfilmsfysik,Tekniska fakulteten,Machadornos LTDA Cursos Mentoria & Consultoria, Brazil (författare)

Funding Agencies|Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials (AFM) at Linkoping University [2009-00971]; Wallenberg Scholar Program Grant [KAW 2019.0290]; Swedish Research Council (Vetenskapsradet) [2018-04198]; Swedish Energy Agency (Energimyndigheten) [46658-1]; Brazilian Research agency CNPq; Brazilian Research agency CAPES; National Science Foundation (NSF) of the USA [CAREER-2145812]; Swedish Research Council [NAISS 2023/5-116, NAISS 2023/23-161]
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.

Farmer, WilliamArizona State Univ, AZ 85287 USA (författare)
Hsiao, Ching-LienLinköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)chihs76 (författare)
dos Santos, Renato BatistaInst Fed Educ Ciencia & Tecnol Baiano, Brazil (författare)
Hultman, LarsLinköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)larhu75 (författare)
Birch, JensLinköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)jenbi91 (författare)
Ankit, KumarArizona State Univ, AZ 85287 USA (författare)
Gueorguiev, Gueorgui KostovLinköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)guegu96 (författare)
Linköpings universitetTunnfilmsfysik (creator_code:org_t)

Av författaren/redakt...: Machado Filho, M ...; Farmer, William; Hsiao, Ching-Lie ...; dos Santos, Rena ...; Hultman, Lars; Birch, Jens; visa fler...; Ankit, Kumar; Gueorguiev, Gueo ...; visa färre...

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