Proceedings of Online International Conference on Hybrid and Organic Photovoltaics (OnlineHOPV20)
Publication date: 22nd May 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.1 Using fully-relativistic hybrid density functional theory, we probe the electronic structure of two exciting members of this novel material class, Cs2AgSbBr6 and Cs2AgBiBr6, which have only recently been synthesised.2,3 The energetic alignment of electron states within these materials is accurately calculated, including consideration of deformation potentials to adequately account for the spurious supercell effects associated with such calculations. The electrostatic potential alignment method of Butler et al.4 and the deformation potential method of Wei et al.5 are implemented, though at a higher level of theory than previously performed (hybrid DFT). Our investigations reveal the chemical origin of unusual band alignment behaviour, demonstrating the importance of cationic lone-pair states in the electronic structure of double perovskites. Our results yield pathways to band gap engineering in double perovskite alloys, with ongoing experimental validation being performed in the group of Robert Hoye (ICL). Furthermore, we highlight the importance of consideration of deformation potentials in band alignment calculations and provide a clear methodology for the calculation of these parameters.
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Slavney AH, Hu T, Lindenberg AM, Karunadasa HI. A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications. J Am Chem Soc. 2016;138(7):2138–41.
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.
Butler KT, Hendon CH, Walsh A. Electronic Chemical Potentials of Porous Metal–Organic Frameworks. J Am Chem Soc. 2014;136(7):2703–6.
Franceschetti A, Wei SH, Zunger A. Absolute deformation potentials of Al, Si, and NaCl. Phys Rev B. 1994 Dec 15;50(24):17797–801.
The authors acknowledge the use of the UCL Grace High Performance Computing Facility (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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International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
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