Self-Induced Core–Shell InAlN Nanorods: Formation and Stability Unraveled by Ab Initio Simulations

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Alves Machado Filho, ManoelLinköpings universitet,Tunnfilmsfysik,Tekniska fakulteten,Universidade Maurício de Nassau − UNINASSAU − Unidade Vitória da Conquista, 45020-750Vitória da Conquista, Bahia, Brazil (author)

Self-Induced Core–Shell InAlN Nanorods: Formation and Stability Unraveled by Ab Initio Simulations

Article/chapterEnglish2023

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2022-10-28
American Chemical Society (ACS),2023
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LIBRIS-ID:oai:DiVA.org:liu-197988
https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-197988URI
https://doi.org/10.1021/acsnanoscienceau.2c00041DOI

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Language:English
Summary in:English

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Subject category:art swepub-publicationtype

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Funding: Swedish Government Strategic Research Area in Materials Science on Advanced Functional Materials (AFM) at Linkoping University [2009-00971]; Swedish Research Council (Vetenskapsradet) [2018-04198]; Swedish Energy Agency (Energimyndigheten) [46658-1]; Brazilian Research agency CNPq; Brazilian Research agency CAPES; Swedish Research Council [2018-05973]
By addressing precursor prevalence and energetics using the DFT-based synthetic growth concept (SGC), the formation mechanism of self-induced InAlN core–shell nanorods (NRs) synthesized by reactive magnetron sputter epitaxy (MSE) is explored. The characteristics of In- and Al-containing precursor species are evaluated considering the thermal conditions at a typical NR growth temperature of around 700 °C. The cohesive and dissociation energies of In-containing precursors are consistently lower than those of their Al-containing counterparts, indicating that In-containing precursors are more weakly bonded and more prone to dissociation. Therefore, In-containing species are expected to exhibit lower abundance in the NR growth environment. At increased growth temperatures, the depletion of In-based precursors is even more pronounced. A distinctive imbalance in the incorporation of Al- and In-containing precursor species (namely, AlN/AlN+, AlN2/AlN2+, Al2N2/Al2N2+, and Al2/Al2+ vs InN/InN+, InN2/InN2+, In2N2/In2N2+, and In2/In2+) is found at the growing edge of the NR side surfaces, which correlates well with the experimentally obtained core–shell structure as well as with the distinctive In-rich core and vice versa for the Al-rich shell. The performed modeling indicates that the formation of the core–shell structure is substantially driven by the precursors’ abundance and their preferential bonding onto the growing edge of the nanoclusters/islands initiated by phase separation from the beginning of the NR growth. The cohesive energies and the band gaps of the NRs show decreasing trends with an increment in the In concentration of the NRs’ core and with an increment in the overall thickness (diameter) of the NRs. These results reveal the energy and electronic reasons behind the limited growth (up to ∼25% of In atoms of all metal atoms, i.e., InxAl1–xN, x ∼ 0.25) in the NR core and may be qualitatively perceived as a limiting factor for the thickness of the grown NRs (typically <50 nm).

Subject headings and genre

NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
self-induced InAlN core−shell nanorods; synthetic growth concept; DFT; reactive magnetron sputter epitaxy; precursor species; nucleation and structural evolution of nanostructures; immiscible systems at nanoscale

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Hsiao, Ching-Lien,1975-Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)chihs76 (author)
dos Santos, Renato BatistaInstituto Federal de Educação, Ciência e Tecnologia Baiano, 46880-000Itaberaba, Bahia, Brazil (author)
Hultman, Lars,Professor,1960-Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)larhu75 (author)
Birch, Jens,1960-Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)jenbi91 (author)
Gueorguiev, Gueorgui Kostov,1968-Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten(Swepub:liu)guegu96 (author)
Linköpings universitetTunnfilmsfysik (creator_code:org_t)

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In:ACS Nanoscience Au: American Chemical Society (ACS)3:1, s. 84-932694-2496

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