Proceedings of nanoGe Fall Meeting 2018 (NFM18)
DOI: https://doi.org/10.29363/nanoge.nfm.2018.010
Publication date: 6th July 2018
Knowledge of the vibrational structure of a semiconductor is essential for explaining its optical and electronic properties and enabling optimized materials selection for optoelectronic devices. However, experimental measurement of the vibrational density of states of nanomaterials is particularly challenging. In this contribtion, I will describe recent work my group has carried out, investigating electron-phonon interactions through a variety of computational and experimental techniques. In particular, we have performed ab-initio molecular dynamics simulations on CsPbBr3 perovskite nanocrystals in order to gain insight in the electronic and vibrational structure of these materials. We haved studied the influence of the large surface to volume ratio in nanocrystals versus bulk crystals, and shown that our computational results match the first experimental measurements of the vibrational denisty of states of CsPbBr3 perovskite nanocrystals obtained using inelastic x-ray scattering (IXS). We also show how the power spectrum of the electron and hole wavefunction dephasing can be used to investigate which phonons couple strongly to electrons and holes and mediate non-radiative transitions.
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