Computational discovery of new and better optical nanomaterials




Greater Copenhagen area

A key concept in materials science is to engineer materials to have desired properties. The research field of nanoscale optics taps into this idea by controlling the optical properties of materials. Through judicious structuring of optical materials on the nanometer length scale, researchers can engineer optical resonances, which in turn provide control over different properties of light, such as amplitude and phase. This control has enabled exotic effects including invisibility cloaks, negative refraction, and ultrathin optical devices.

These optical effects rely on the availability of dielectric materials, which have a high refractive index [1]. Unfortunately, only few such materials are available in the visible spectrum [2], which limits the technological potential of all-dielectric nano-optics. Currently, the most used high-refractive-index materials are silicon (Si) and titanium dioxide (TiO2), since they are convenient to use due to the availability of well-tested fabrication methods. However, what if there are even better optical materials available that have not been discovered yet?

This project will use computational screening methods to search for new and better high-refractive-index materials. This will be done by employing density functional theory (DFT) calculations to compute the wavelength-dependent refractive index in the visible spectrum for hundreds of materials with band gaps in the range 1-3 eV. For the best candidates identified in the screening, the optical performance of the new materials is then tested through analytical electromagnetic Mie calculations.

This Master thesis project is at very forefront of current research, combining state-of-the-art DFT and nano-optics research.


[1] A. I. Kuznetsov, A. E. Miroshnichenko, M. L. Brongersma, Y. S. Kivshar og B. Luk’yanchuk, "Optically resonant dielectric nanostructures," Science 354, 846 (2016).

[2] D. G. Baranov, D. A. Zuev, S. I. Lepeshov, O. V. Kotov, A. E. Krasnok, A. B. Evlyukhin og B. N. Chichkov, "All-dielectric nanophotonics: the quest for better materials and fabrication techniques," Optica 4, 814 (2017). 

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Company / Organization

DTU Fysik


Søren Raza




Supervisor info

MSc in Physics and Nanotechnology


Søren Raza


Kristian Sommer Thygesen


MSc thesis

Technical University of Denmark

For almost two centuries DTU, Technical University of Denmark, has been dedicated to fulfilling the vision of H.C. Ørsted – the father of electromagnetism – who founded the university in 1829 to develop and create value using the natural sciences and the technical sciences to benefit society.

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