New Materials for Solar Cells: Atomistic Modelling of Metal Halide Perovskites
Solar cell technologies play a critical role in helping to mitigate carbon emissions and climate change. Novel metal halide perovskite materials have shown remarkable properties for next-generation solar cell photovoltaics. Based on the prototype halide perovskites MAPbI3 (where MA = methylammonium) and FAPbI3 (FA = formamidinium), the power conversion efficiencies of the solar cells have shown an unprecedented increase from 3% to more than 26% within 15 years. To further improve the performance and stability of perovskite solar cells, deeper insights and understanding of the defect, transport and passivation properties of the materials are crucial.
This research project at Oxford Materials will focus on using advanced materials modelling and machine learning techniques to study topical perovskite materials based on MAPbI3, FAPbI3 and 2D structures. The important objectives will be to gain new atomic-scale insights into ion migration, defect chemistry, molecular passivation and interface properties. Professor Saiful Islam’s group has established a strong track record in studying the underlying properties of perovskite materials using advanced computer modelling techniques. There are also opportunities for collaboration with experimental research groups in Oxford Physics.
Website for research group details: https://saifulgroupox.uk/
Representative papers:
Bandgap-universal passivation enables stable perovskite solar cells with low photovoltage loss, SCIENCE, 384, 767-775, 2024.
Tuning Ionic and Electronic Conductivities in the “Hollow” Perovskite {en}MAPbI3’, Chem. Mater. 33, 719, 2021.
Partial cation substitution reduces iodide ion transport in lead iodide perovskite solar cells, Energy Environ. Sci., 12, 2264, 2019.
Putting the Squeeze on Lead Iodide Perovskites: Pressure-Induced Effects To Tune Their Structural and Optoelectronic Behavior, Chem. Mater., 11 4063, 2019.
