Multi-Scale Modelling of Hybrid Perovskites for Solar Cells

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.

The project will exploit the close connections with the SUPERSOLAR Hub and the Thomas Young Centre for Theory and Simulation of Materials. We will ensure that academic results are conveyed to major industrial partners as well as UK small medium enterprises (SMEs), primarily through interaction with Oxford Photovoltaics and the SPECIFIC IKC. This will help to preserve the UK position at the forefront of hybrid perovskite photovoltaic technology, generating UK jobs and economic growth.

The project's vision is focused on the accelerated development of perovskite technology to overcome existing problems of stability and toxicity. To illustrate the potential of this technology we compare it to existing dye sensitized solar cell (DSSC) technologies. Perovskite solar cells offer clear stability advantages by replacing volatile organic dyes with solid-state perovskites. Furthermore, record efficiencies of over 19% (solar to electricity conversion) already exceed those of traditional DSSCs. The energy payback time for perovskite cells is comparable to DSSCs (around 1 year, compared to 3 years for Si) and the amenability to low temperature application routes mean that perovskite cells are extremely promising technologies. The roadmap to realization of commercial products involves a comprehensive understanding of the operating mechanisms and the development of new materials based on this understanding, as proposed by this project.

We are already engaged with several industrial partners involved in the research and development of PV in the UK, including Tata steel. Given the industrial move towards perovskite solar cells, with many organic and dye companies shifting gear, there is a tremendous export potential for such a product, utilising the global reach of a manufacturer like Tata. Our fundamental efforts will underpin this progress.

In our Pathways to Impact document, we expand on three routes to impact, beyond the field of academic research on photovoltaic materials, for which we request associated resources:

(i) Public engagement: Increasing awareness of perovskites through training, publications, IP and outreach.

(ii) Industrial engagement: Providing useful targets and insights for industry and manufacturers through exchange events.

(iii) Wider scientific engagement: Training of researchers in fields beyond photovoltaics in the application of the software developed as part of the project.