Structure and Dynamics in Perovskite Photovoltaic Materials from Neutron Powder Diffraction
Oliver Weber a, Aron Walsh a, Petra Cameron a, Mark Weller a, Chris Bowen b
a Centre for Sustainable Chemical Technologies, University of Bath, Department of Chemistry, Claverton Down, Bath, BA27AY, United Kingdom
b University of Bath, Bath BA2 7AY, United Kingdom, United Kingdom
International Conference on Hybrid and Organic Photovoltaics
Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV16)
Swansea, United Kingdom, 2016 June 29th - July 1st
Organizers: James Durrant, Henry Snaith and David Worsley
Poster, Oliver Weber, 258
Publication date: 28th March 2016

Comprehension of the atomic structure of hybrid perovskite materials in bulk crystals and thin films is crucial for understanding their function in devices. However, challenges arise both from the structural complexity of these materials and from the limitations of conventional diffraction techniques. We have demonstrated neutron powder diffraction (NPD) to be a powerful method for investigating the atomic structure of hybrid materials, including light atom and hydrogen positions. The perovskite α-phase of formamidinium lead iodide is shown to be cubic (a = 6.3620(8) Å) at room temperature, rather than trigonal as previously described, using high resolution powder diffraction at HRPD, ISIS.1 The full structure of methylammonium lead iodide across orthorhombic (Pnma, <165 K), tetragonal (I4/mcm) and cubic (Pm-3m, >327 K) phases has been refined from NPD data collected on D20 at ILL, including the evolution of the methylammonium cation from hydrogen bonding with the [PbI3]- framework to fully orientationally disordered in the cubic phase.2 Novel hybrid compounds of interest for optoelectronic applications and the solid solution series MAxFA1-xPbI3 have been synthesised and analysed by laboratory X-ray diffraction and allied spectroscopic techniques.3 The implications of these results for understanding the behaviour of hybrid materials within photovoltaic cells will be presented.

1) M. T. Weller, O. J. Weber, J. M. Frost, and A. Walsh, J. Phys. Chem. Lett., 2015, 6, 3209–3212.

2) M. T. Weller, O. J. Weber, P. F. Henry, A. M. Di Pumpo, and T. C. Hansen, Chem. Commun., 2015, 51, 4180–4183.

3) O. J. Weber, K. L. Marshall, L. M. Dyson, and M. T. Weller, Acta Crystallogr. B., 2015, 71, 668–78.



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