Proceedings of nanoGe Fall Meeting 2018 (NFM18)
DOI: https://doi.org/10.29363/nanoge.nfm.2018.347
Publication date: 6th July 2018
Recently, hybrid perovskite solar cells (HPSCs) have achieved conversion efficiencies > 22 % and
have revived the search for clean, affordable and efficient energy. However, the practical realization
of this hope is pending due to problems related to the stability of HPSCs in moisture, heat,
ultraviolet light and oxygen rich environments [1]. Thus, the search is underway for protective coating materials to protect HPSCs. A proper coating should have a wide band gap in order to serve as a good window
material, exhibit minimum lattice mismatch at the coating-perovskite interface and most
importantly, be resistance to environmental conditions. In this study, we consider a series of ABX3 perovskites, with A = MA/Cs, B = Sn/Pb and X = Cl/Br/I. To select possible protective-coating candidates, we
filtered the large Aflow [2] database to collect materials with wide band gap (≥ 3 eV) and further
sorted them based on their solubility in water, toxicity and abundance. To avoid large lattice
mismatch, we only considered rectangular surfaces of coating materials and limited the mismatch to be
within -5 and 5 %. For instance, for MAPI3, we found the following promising coating candidates, NiO, PbTiO3, BaZrO3 , ZnO and GaN, whose lattice mismatch are -0.35, -0.10, 0.37, -0.04 and 0.64%, respectively.
In addition to protecting the stability of HPSCs, our collected coating materials have the potential to serve as efficient transport layers in the HPSC architecture. Our search will not only improve the stability of HPSCs but also serve as a starting point in the search of novel device materials for emergent HPSC technologies.
Keywords
hybrid, perovskites, resistance, lattice mismatch
Reference
[1] M. A. Green, A. Ho-Baille, and H. J Snaith, Nature Photon. 8, 506(2014).
[2] R. H. Taylor, F. Rose, C. Tohler, O. Levy, K. Yang, M. B. Nardelli, and S. Curtarolo,
Computational Materials Science 93, 178 (2014).
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