Research Assistant - Computational simulation of solid-state hyperfluorescence
Donostia International Physics Center (DIPC)
Donostia / San Sebastián, Spain
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The project aims to computationally characterize hyperfluorescence in molecular solids, a photophysical process in which reverse intersystem crossing (rISC) enables the recycling of triplet (dark) excitons into the singlet excited-state manifold, followed by energy transfer to a fluorescent emitter. The study will focus on a multicomponent molecular solid comprising: (i) a chromophore capable of efficient rISC, (ii) a fluorescent emitter, and (iii) a molecular host. The project will begin with the selection of suitable molecular candidates based on their electronic and photophysical properties. Subsequently, tailored force-field parameters will be developed, and the solid-state morphology will be generated through molecular dynamics simulations. On these structures, excited-state energies and relevant interstate couplings governing rISC and energy-transfer processes will be computed. These parameters will then be used to simulate exciton dynamics under varying conditions, including temperature, energetic and coupling models, thermal disorder, and compositional effects of the solid. The project is expected to culminate in a comprehensive computational description of hyperfluorescence in molecular solids and the dissemination of the main findings in a peer-reviewed research article.
