Proceedings of nanoGe Fall Meeting 2018 (NFM18)
DOI: https://doi.org/10.29363/nanoge.nfm.2018.228
Publication date: 6th July 2018
The fundamental nature of charge carrier transport (band-like or polaronic), and the influence thereupon of various scattering mechanisms and defect distributions are of central importance to the operation of semi-conductor based devices. While there have been numerous investigations aiming to understand these effects in hybrid halide perovskites, there remains much to be understood [1,2]. The structural and compositional complexity of perovskite based solar cells renders it extremely difficult to disentangle these effects, and theoretical simulations can provide valuable insights and predictions. So far modelling has focused on atomistic [3] and continuum [4] length scales, but a model bridging these scales, while taking into account all of the aspects described above, is lacking.
Here, we will describe a “device Monte Carlo” meso-scale model, based on well established semi-classical transport theory, which takes into account the band structure of the material, phonon and defect scattering, and electrostatic fields arising from inhomogeneities in defect and carrier concentrations, using parameters derived from experiment and ab initio calculations. We will present the results of the application of this model to charge carrier transport in hybrid halide perovskites, with a particular emphasis on current–voltage characteristics and the experimentally observed effects of changing defect distributions under illuminatation [5].
References
[1] T. Brenner et al., Nat. Rev. Mater. 1 (2016) 15007
[2] L. M. Herz, ACS Energy Lett. 2 (2017) p1539
[3] C. Motta and S. Sanvito, J. Phys. Chem. C 122 (2018) p1361
[4] S. E. J. O’ Kane et al., J. Mater. C 5 (2017) p452
[5] G. Y. Kim et al., Nat. Mater. 17 (2018) p445
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