Proceedings of Internet Conference on Theory and Computation of Halide Perovskites (ComPer)
Publication date: 4th September 2020
As halide perovskites are soft and polar, they have strong dielectric electron-phonon coupling. This leads to correlated electron and phonon degrees of freedom, the formation of a polaron. In halide perovskites, due to the combination of high electron-phonon coupling and light effective masses, we have the unusual material situation of a strongly-interacting large-polaron.
We implement the Feynman variational approach in a modern code[1], taking material parameters from density functional and QS-GW electronic structure calculations. From this we have a quantum theory of temperature dependent mobility with no free parameters[2], and an ansatz for the nature of charge carriers in the material.
We discuss our work in: extending the Feynman theory to explicitly treat the multiple phonon branches; extending our codes to simulate the frequency dependent mobility; predicting the effect of polaron renormalisation on vibrational frequency and spectra; predicting Urbach tails from the instantaneous electric fields in a polar material; and explain slow non-radiative recombination as being due to a reduction in defect scattering cross-section of the Gaussian localised polaron state.
This work was first started as a postdoc in the group of Aron Walsh. JMF acknowledges stimulating scientific discussions with Thomas Hahn, Manuel Engel, Sergio Ciuchi, Xavier Gonze, Xiaoyang Zhu (XYZ), Matthew Wolf and Alison Walker at the Erwin Schrödinger Institute 'Polarons in the 21st Century' workshop (December 2019). JMF is supported by a Royal Society University Research Fellowship (URF\R1\191292).
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