Computationally assisted discovery of new solar absorbers

This project aims to discover new solar absorber materials to overcome the stability, sustainability and toxicity issues surrounding current hybrid perovskite materials such as methyl ammonium lead triiodide. We have recently synthesised and characterised AgBiI4 which shows optical properties suitable for solar absorbers and illustrates the promise of lead-free materials in this field. We have shown that a close-packed iodide sub-lattice is required to give a band-gap suitable for solar absorbers.

This project will extend the AgBiI4 work to ternary and quaternary bismuth iodides using earth abundant elements, such as Cu, Zn, Ga, Al, in place of Ag, aiming to increase stability and improve the sustainability of the materials. The materials will be synthesised using air-sensitive techniques and solution processing and be characterised by X-ray diffraction (laboratory and synchrotron) and optical and electronic spectroscopy. Promising materials will be processed into simple photovoltaic devices to relate properties and performance with structure and composition.

The student will calculate the electronic structures of the materials using density functional theory (DFT) techniques to aid interpretation of the optical and electronic properties. There is also the opportunity to use predictive computational tools to target further synthetic work.

The project gives the student the opportunity to develop skills in experimental and computational chemistry to discover new solar absorber materials and determine their properties. The student will have access to the extensive resources and facilities of the Inorganic Materials Group within the new Materials Innovation Factory, and will make use of the high performance computing facilities of the University of Liverpool and the Archer national supercomputer.

Matthew Smith

Cohort 4