Multi-Scale Modelling of Hybrid Perovskites for Solar Cells

  • Walsh, Aron (PI)

Project: Research council

Project Details


Pioneering research into the development of hybrid halide perovskite solar cells as a viable alternative to existing technology has established a unique opportunity for the UK to maintain a highly competitive position in the development of photovoltaics. We are at the forefront of modelling work to understand the fundamental properties of these systems. The principle goal of the project is to establish a fundamental understanding of organic-inorganic perovskite technologies, identifying new target materials to accelerate technological development, whilst developing computational tools applicable across the entire field of solid-state materials research. Our team draws together a comprehensive range of expertise in photovoltaics, materials design and theoretical solid-state physics. The consortium involves two well-equipped universities and offers a powerful combination of expertise and infrastructure for materials modelling, bridging levels of simulation from fundamental theory to high-throughput screening, in the manner required for breakthrough discoveries in the field of hybrid photovoltaics. The facilities and expertise available for the research programme will be enhanced by links to experimental groups provided by the EPSRC SUPERSOLAR Hub (EP/J017361/1). Critical mass and training targets will be achieved by linking the main research theme through our graduate programmes and Centres for Doctoral Training.
Effective start/end date1/02/1531/01/18


  • Engineering and Physical Sciences Research Council

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  • Research Output

    Analysis of electrostatic stability and ordering in quaternary perovskite solid solutions

    Caetano, C., Butler, K. T. & Walsh, A., 25 Apr 2016, In : Physical Review B : Condensed Matter and Materials Physics. 93, 14, 144205.

    Research output: Contribution to journalArticle

    Open Access
  • 5 Citations (Scopus)
    130 Downloads (Pure)

    Computational screening of all stoichiometric inorganic materials

    Davies, D. W., Butler, K. T., Jackson, A. J., Morris, A., Frost, J. M., Skelton, J. M. & Walsh, A., 13 Oct 2016, In : Chem. 1, 4, p. 617-627 10 p.

    Research output: Contribution to journalArticle

    Open Access
  • 24 Citations (Scopus)

    Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites

    Leguy, A. M. A., Goñi, A. R., Frost, J. M., Skelton, J., Brivio, F., Rodríguez-Martínez, X., Weber, O. J., Pallipurath, A., Alonso, M. I., Campoy-Quiles, M., Weller, M. T., Nelson, J., Walsh, A. & Barnes, P. R. F., 21 Oct 2016, In : Physical Chemistry Chemical Physics. 39

    Research output: Contribution to journalComment/debate

    Open Access
  • 137 Citations (Scopus)
    192 Downloads (Pure)


    Data for "Metastable cubic tin sulfide: a novel phonon-stable chiral semiconductor"

    Skelton, J. (Creator), Burton, L. (Data Collector), Oba, F. (Project Member) & Walsh, A. (Project Leader), University of Bath, 2017


    Data for "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory"

    Whalley, L. (Data Collector), Skelton, J. (Creator), Frost, J. (Data Collector) & Walsh, A. (Project Leader), University of Bath, 2016