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doctoral thesis
Tuning the plasmonic properties of metals by alloying - a computational study
Zagreb: University of Zagreb, Faculty of Science, 2024. urn:nbn:hr:217:753225
Bubaš, Matej
University of Zagreb
Faculty of Science
Department of Chemistry

Institutional repository: Repository of the Faculty of Science

Cite this document

Bubaš, M. (2024). Tuning the plasmonic properties of metals by alloying - a computational study (Doctoral thesis). Zagreb: University of Zagreb, Faculty of Science. Retrieved from https://urn.nsk.hr/urn:nbn:hr:217:753225

Bubaš, Matej. "Tuning the plasmonic properties of metals by alloying - a computational study." Doctoral thesis, University of Zagreb, Faculty of Science, 2024. https://urn.nsk.hr/urn:nbn:hr:217:753225

Bubaš, Matej. "Tuning the plasmonic properties of metals by alloying - a computational study." Doctoral thesis, University of Zagreb, Faculty of Science, 2024. https://urn.nsk.hr/urn:nbn:hr:217:753225

Bubaš, M. (2024). 'Tuning the plasmonic properties of metals by alloying - a computational study', Doctoral thesis, University of Zagreb, Faculty of Science, accessed 07 October 2024, https://urn.nsk.hr/urn:nbn:hr:217:753225

Bubaš M. Tuning the plasmonic properties of metals by alloying - a computational study [Doctoral thesis]. Zagreb: University of Zagreb, Faculty of Science; 2024 [cited 2024 October 07] Available at: https://urn.nsk.hr/urn:nbn:hr:217:753225

M. Bubaš, "Tuning the plasmonic properties of metals by alloying - a computational study", Doctoral thesis, University of Zagreb, Faculty of Science, Zagreb, 2024. Available at: https://urn.nsk.hr/urn:nbn:hr:217:753225

Metadata
TitleTuning the plasmonic properties of metals by alloying - a computational study
Title (croatian)Ugađanje plazmoničkih svojstava metala legiranjem – računalno istraživanje
AuthorMatej Bubaš
MentorJordi Sancho Parramon (mentor)
Committee memberVišnja Vrdoljak (predsjednik povjerenstva)
Committee memberIvor Lončarić (član povjerenstva)
Committee memberVito Despoja (član povjerenstva)
GranterUniversity of Zagreb
Faculty of Science
(Department of Chemistry)
Zagreb
Defense date and country2024-07-10, Croatia
Scientific / art field,
discipline and subdiscipline		NATURAL SCIENCES
Chemistry
Universal decimal classification
(UDC)		54 - Chemistry. Crystallography. Mineralogy
Abstract
Alloying is a potentially very effective way of tuning the plasmonic properties by optimizing them for desired purposes. Methods based on DFT have a great potential for studying the connection between structure and properties of alloys because they enable prediction of properties and provide insight into the fundamental nature of materials thus enabling understanding of the structure-properties dependence. In this paper, a computational framework suitable for efficiently performing a large number of calculations is presented, and the GLLB-SC functional is highlighted as a superior option to standard GGA functionals. A database of predicted optical properties was created, trends were explained on based on the electronic structure changes, and emergent properties of alloys were highlighted. A method for calculating energy distribution of hot carriers is also presented, and the results are explained based on the electronic structure of alloys. These insights enable rational engineering of hot carrier energy distribution.
Abstract (croatian)
Legiranje je potencijalno veoma učinkovit način ugađanja plazmoničkih svojstava metala u svrhu optimizacije za željenu funkciju. Metode temeljene na DFT-u imaju velik potencijal za proučavanje povezanosti strukture i svojstava legura jer omogućuju predviđanje svojstava i daju uvid u fundamentalna svojstva tvari čime produbljuju razumijevanje ovisnosti svojstava o strukturi. U ovom radu predstavljen je računalni okvir prilagođen učinkovitoj provedbi velikog broja računa te je GLLB-SC funkcional predstavljen kao opcija superiorna standardno korištenim GGA funkcionalima. Stvorena je baza predviđenih optičkih svojstava binarnih legura, opaženi trendovi su objašnjeni na temelju promjena u elektronskoj strukturi, te su istaknuta emergentna svojstva legiranja. Predstavljena je i metoda za računanje distribucije energija vrućih nosioca naboja, a dobiveni rezultati objašnjeni su na temelju elektronske strukture legura. Dobivene spoznaje daju temelj za racionalni inženjering distribucije energija vrućih nosioca naboja.
Keywords
Keywords (croatian)
Languageenglish
URN:NBNurn:nbn:hr:217:753225
Promotion2024
ProjectNumber: IP-2019-04-5424
Title: Metalni kompoziti za ultra-tanke infracrvene slojeve
Title: Metal composites for ultrathin infrared coatings
Acronym: METACUC
Leader: Jordi Sancho Parramon
Jurisdiction: Croatia
Funder: Hrvatska zaklada za znanost
Funding stream: Research Projects
Study programmeTitle: Doctoral study
Study programme type: university
Study level: postgraduate
Academic / professional title: doktor/doktorica u području prirodnih znanosti (doktor/doktorica u području prirodnih znanosti)
Type of resourceText
ExtentLXIX, 138 str. ; 30 cm
File originBorn digital
Access conditionsOpen access
Terms of useLicence In copyright icon
Created on2024-09-25 09:51:52