Proceedings of Online Meetup - Beyond Lead Halide Perovskites: Syntheses and Applications of Metal Halide Semiconductors (MABP)
Publication date: 23rd April 2020
Double perovskites are promising candidate materials for next-generation photovoltaic solar technology, which do not suffer from the stability and toxicity issues of their lead-containing counterparts. Using fully-relativistic hybrid density functional theory, we probe the electronic structure of two exciting members of this material class. Our investigations reveal the chemical origin of unusual band alignment behaviour, yielding pathways to band gap engineering in double perovskite alloys for efficient solar photovoltaic energy generation. Ongoing experimental validation with the group of Robert Hoye.
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García-Espejo G, Rodríguez-Padrón D, Luque R, Camacho L, De Miguel G. Mechanochemical synthesis of three double perovskites: Cs2AgBiBr6, (CH3NH3)2TlBiBr6 and Cs2AgSbBr6. Nanoscale. 2019 Sep 21;11(35):16650– 7.
Electronic structure diagrams generated using sumo (Adam Jackson, Alex Ganose, Seán Kavanagh), bapt (Alex Ganose, Seán Kavanagh) and MacroDensity (Keith Butler), all of which are open-source and available on GitHub.
The authors acknowledge the use of the UCL Grace High Performance Computing Facil- ity (Grace@UCL), the Imperial College Research Computing Service (http://doi.org/10. 14469/hpc/2232), and associated support services, in the completion of this work. Via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work also used the Archer UK National Supercomputing Service and the UK Materials and Molecular Modelling (MMM) Hub for computational resources, which is partially funded by EPSRC (EP/P020194).
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