Publication date: 1st July 2014
High efficiency hybrid halide perovskite solar cells have been developed faster than the understanding of the device physics. Here we use electronic structure methods to understand the unique features of this system.
We look at the interaction and dynamics of the organic cation [1,2], the role of its polarisation in creating molecular ferroelectric domains within the active device, and the interaction of these domains with both excitons and polarons. Molecular dynamics of the material is used to understand the microscopic motion of the cations and provide inspiration for a physical model of the interaction. Electronic structure calculations provide parameters (elastic strain, and dipole strength) for an on-lattice Monte Carlo simulation of ferroelectric domains, capable of accessing far larger length scales and longer time scales than ab-initio molecular dynamics.
We find that the built in field of the solar cell at short circuit is capable of modifying the local electric potential structure of the solar cell[3], as the domain boundary between twinned molecular dynamics responds slowly to applied electric field. This we connect to the observed hysterisis in these materials, as the built in field at short circuit generates electrostatic traps within the perovskite.
The inhomogenious electric potential & other values derived from electronic structure calculations are used as inputs into a Monte Carlo model of polaron transport and recombination, to understand how the small scale structure relates to device operation.
1. F. Brivio, A. B. Walker and A. Walsh, APL Materials 1, 042111 (2013).
2. F. Brivio, J. M. Frost, K. T. Butler, C. H. Hendon, M. van Schilfgaarde and A. Walsh, Under Review (2014).
3. J.M.Frost K.Butler, A. Walsh, Under Review (2014).
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