Multiscale Modelling of Perovskite Devices

Alison Walker^a, Thijs Smolders^a, Lewis Irvine^a, Matthew Wolf^b, Matthew Cowley^c, Petra Cameron^c, William Clarke^d, Giles Richardson^d

^aDepartment of Physics, University of Bath, Claverton Down, Bath, United Kingdom

^bInstitute of Physical Chemistry, RWTH Aachen University

^cDepartment of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY, UK

^dDepartment of Mathematical Sciences, University of Southampton, University of Southampton, Southampton, SO17 1BJ, United Kingdom

International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV22)

València, Spain, 2022 May 19th - 25th

Organizers: Pablo Docampo, Eva Unger and Elizabeth Gibson

Invited Speaker Session, Alison Walker, presentation 067
DOI: https://doi.org/10.29363/nanoge.hopv.2022.067
Publication date: 20th April 2022

This talk is an overview of our recent work using multiscale models to understand the physics governing coupled ion and electron transport in perovskite devices. I will discuss the following topics.
(a) The effect of pressure and strain on charged vacancy-mediated diffusion in CsPbBr3 using DFT predictions of activation energies as input to a kinetic model predicting the mobility tensor [1].
(b) Ultrafast transient dynamics of hot charge carriers following generation by a photon whose energy exceeds the bandgap where we use an
ensemble Monte Carlo approach [2] to describe nonequilibrium dynamics at the mesoscale.
(c) Device characteristics in the presence of mobile ions, using our IonMonger continuum code [3] to tease out the influence of field screening by accumulation and depletion layers, band offsets on carrier extraction and injection and recombination profiles.

References:

[1] Smolders, T. J. A. M.; Walker, A. B.; Wolf M. J. 3D-to-2D Transition of Anion Vacancy Mobility in CsPbBr3 under Hydrostatic Pressure J. Phys. Chem. Lett. 2021, 12, 5169

[2] Walker, A. B.; Wolf M. J.; L. A. D. Irvine; Quantifying polaronic effects on the scattering and mobility of charge carriers in lead halide perovskites Phys. Rev. B 2021, 103, L220305

[3] Courtier, N. E.; Cave, J. M.; Foster, J. M.; Walker, A. B.; Richardson, G. How transport layer properties affect perovskite solar cell performance: insights from a coupled charge transport/ion migration model Energy Environ. Sci. 2019, 12, 396.

Acknowledgements:

ABW, MJW: European Union Horizon 2020 research and innovation programme through the Energy Oriented Centre of Excellence (EoCoE) II project (grant number 824158), ABW, TJAMS: European Union Horizon 2020 MSCA Innovative Training Network MAESTRO under grant agreement number 764787, ABW, LI, GR: EPSRC Centre for Doctoral Training in New and Sustainable Photovoltaics, EP/L01551X/1, PJC, MC: EPSRC Centre for Doctoral Training in Sustainable Chemical Technologies EP/L016354/1

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