Publication date: 2nd November 2020
Electron-phonon coupling (EP-coupling) in a material drives multi-phonon mediated transitions, such as broadening of optical transitions, intra-band cooling, and nonradiative recombination of carriers, imposing fundamental limits to the efficiency of devices. We have developed an efficient method to extract EP-coupling strengths for nanomaterals from ab-initio Molecular Dynamics (AIMD) simulations, and have applied these techniques to study phonon-mediated transitions in lead-halide perovskite nanocrystals. We find an enhancement of electron-phonon coupling stengths with decreasing nanocrystal size, leading to broad radiative transitions and efficient charge carrier thermalization. Our findings provide guidlines for optimizing the surface structure of the nanocrystals to reduce these coupling strengths, providing narrower emmision and hampering charge carrier cooling.
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