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Pregled bibliografske jedinice broj: 1155395

DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructure Plasmonic Properties


Bubaš, Matej; Sancho Parramon, Jordi
DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructure Plasmonic Properties // Journal of physical chemistry. C, 125 (2021), 43; 24032-24042 doi:10.1021/acs.jpcc.1c05910 (međunarodna recenzija, članak, znanstveni)


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Naslov
DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructure Plasmonic Properties

Autori
Bubaš, Matej ; Sancho Parramon, Jordi

Izvornik
Journal of physical chemistry. C (1932-7447) 125 (2021), 43; 24032-24042

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
metal alloys ; nanostructures ; plasmonics ; density functional theory ; band structure ; dielectric function ; hot carriers

Sažetak
Alloying of noble metals is lately being explored as a way to tune the optical and plasmonic properties of metal nanostructures. In order to rationally modulate properties by alloying, there is a need to fundamentally understand how the composition affects them. This work demonstrates that deep insights, useful for tailoring of noble alloy plasmonic and optical properties, can be gained by a low-cost approach based on density functional theory (DFT). We show in this work that the PBE functional, commonly used for calculation of alloy optical properties, can largely underestimate and in some cases even fail to predict a plasmonic response of an alloy. We propose the use of the GLLB-SC functional as a same-cost alternative and demonstrate it has an overall better performance than PBE for alloyed nanoparticles, thin films, and bulk alloys. The evolution of optical properties with composition range in the UV/Vis region is explained by connecting the alloy composition, band structure, and the resulting dielectric function. Additionally, an emergent property of alloying in the form of strong optical losses due to interband transitions in the IR region is identified and its origin is elucidated.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Interdisciplinarne prirodne znanosti, Računarstvo



POVEZANOST RADA


Projekti:
HRZZ-IP-2019-04-5424 - Metalni kompoziti za ultra-tanke infracrvene slojeve (METACUC) (Sancho Parramon, Jordi, HRZZ - 2019-04) ( POIROT)

Ustanove:
Institut "Ruđer Bošković", Zagreb

Profili:

Avatar Url Jordi Sancho Parramon (autor)

Avatar Url Matej Bubaš (autor)

Poveznice na cjeloviti tekst rada:

doi pubs.acs.org doi.org

Citiraj ovu publikaciju:

Bubaš, Matej; Sancho Parramon, Jordi
DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructure Plasmonic Properties // Journal of physical chemistry. C, 125 (2021), 43; 24032-24042 doi:10.1021/acs.jpcc.1c05910 (međunarodna recenzija, članak, znanstveni)
Bubaš, M. & Sancho Parramon, J. (2021) DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructure Plasmonic Properties. Journal of physical chemistry. C, 125 (43), 24032-24042 doi:10.1021/acs.jpcc.1c05910.
@article{article, author = {Buba\v{s}, Matej and Sancho Parramon, Jordi}, year = {2021}, pages = {24032-24042}, DOI = {10.1021/acs.jpcc.1c05910}, keywords = {metal alloys, nanostructures, plasmonics, density functional theory, band structure, dielectric function, hot carriers}, journal = {Journal of physical chemistry. C}, doi = {10.1021/acs.jpcc.1c05910}, volume = {125}, number = {43}, issn = {1932-7447}, title = {DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructure Plasmonic Properties}, keyword = {metal alloys, nanostructures, plasmonics, density functional theory, band structure, dielectric function, hot carriers} }
@article{article, author = {Buba\v{s}, Matej and Sancho Parramon, Jordi}, year = {2021}, pages = {24032-24042}, DOI = {10.1021/acs.jpcc.1c05910}, keywords = {metal alloys, nanostructures, plasmonics, density functional theory, band structure, dielectric function, hot carriers}, journal = {Journal of physical chemistry. C}, doi = {10.1021/acs.jpcc.1c05910}, volume = {125}, number = {43}, issn = {1932-7447}, title = {DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructure Plasmonic Properties}, keyword = {metal alloys, nanostructures, plasmonics, density functional theory, band structure, dielectric function, hot carriers} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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