Computational Design and Optimization of Future Plasmonic Materials and Nanostructures (INVITED)

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Working with plasmonic and electronic materials involves many scientific steps, including, aside from the laboratory-level experiments, the numerical creation, their comparison, and the device fabrication. Besides these challenging steps, the design of new plasmonic materials with unique physical and chemical characteristics, and outstanding optical properties, which are traditional realms of gold and silver, merits an important place. Optimizing the material properties to improve their functionality and performance in plasmonic applications is a subsequent challenge to be tackled, also through iterative feedback from the experiments. This presentation will demonstrate an overview of recent advances in the computational design of potential future plasmonic materials, such as translational metals, transparent conducting oxides, or plasmonically active semiconductor allotropes, and their application in plasmonic structures, concepts, and devices. The extraction of complex dispersion characteristics from density functional theory (DFT) calculations allows the integration into subsequent electromagnetic modeling steps. We specifically demonstrate the search for new alternative plasmonic materials by manipulating the characteristic response of material candidates such as Al/Ga doped Zinc Oxide (A/GZO), ZrN, TiN and Silicon allotropes. We first perform a series of DFT calculations, including the structural relaxation of plasmonic material candidates, to find the crystal structure with minimum energy, for different exchange-correlation functionals such as GGA, LDA. Secondly, we analyse the simulated material’s electronic and optical properties to illustrate potential metallic behaviour, via the electronic density of states (DOS) and subsequently extracted optical dispersion parameters, such as complex refractive index data, Drude-Lorentz parameters, and complex dielectric permittivity. These dispersion data can finally be fed into any electromagnetic simulation tool appropriate to any desired optical system, to investigate its efficiency for suitability in plasmonic applications. Our method comprises the possibility for verification with experimental data on each level. It further admits optimizing digitally the molecular structure, paving the way to predict the proposed compounds’ plasmonic functionality, overcoming the persistent hurdles introduced by pure experimental works. We will further introduce the recently developed "Photonic Materials Cloud," a cloud-based platform to support streamline the experimental, numerical, research, and education-based work on plasmonic materials. It allows for creating and comparing various material data via various methods and applying them to standard photonic or plasmonic applications, such as nanoparticle scattering and layered thin-film responses. The export of publication-ready graphics and column-based data facilitates its easy integration into a photonic materials science research line.
Original languageEnglish
Publication dateAug 2021
Publication statusPublished - Aug 2021
EventAAAFM-UCLA International Conference on Advances in Functional Materials 2021: Symposium 3: Electronic, Photonic and Magnetic Materials (EPMM) - University of California, Los Angeles (ONLINE) , Los Angeles, United States
Duration: 18. Aug 202120. Aug 2021


ConferenceAAAFM-UCLA International Conference on Advances in Functional Materials 2021
LocationUniversity of California, Los Angeles (ONLINE)
Country/TerritoryUnited States
CityLos Angeles
Internet address


  • Plasmonics
  • Density Functional Theory
  • Electromagnetic Modelling
  • Computational Materials
  • Photonics


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