Tuning the plasmonic properties of metals by alloying - a computational study

doctoral thesis

• Title (croatian): Ugađanje plazmoničkih svojstava metala legiranjem – računalno istraživanje
• Author: Matej Bubaš
• Mentor: Jordi Sancho Parramon (mentor)
• Committee member: Višnja Vrdoljak (predsjednik povjerenstva)
• Committee member: Ivor Lončarić (član povjerenstva)
• Committee member: Vito Despoja (član povjerenstva)
• Granter: University of Zagreb; Faculty of Science; (Department of Chemistry); Zagreb
• Defense date and country: 2024-07-10, 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: DFT; alloys; dielectric function; density of states; band structure
• Keywords (croatian): DFT; legure; dielektrična funcija; gustoća stanja; struktura elektronskih vrpci
• Language: english
• URN:NBN: urn:nbn:hr:217:753225
• Promotion: 2024
• Project: Number: 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 programme: Title: 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 resource: Text
• Extent: LXIX, 138 str. ; 30 cm
• File origin: Born digital
• Access conditions: Open access
• Created on: 2024-09-25 09:51:52