Proceedings of International Conference Asia-Pacific Hybrid and Organic Photovoltaics 2018 (AP-HOPV18)
DOI: https://doi.org/10.29363/nanoge.ap-hopv.2018.030
Publication date: 27th October 2017
Methylammonium metal triiodide perovskites are among the largely cultivated soft nanomaterials for application in photovoltaic solar cells.1-2 Because of their stability issues,3 different varieties of such BMY3 compounds (lead-free, lead-based and double perovskites, etc.) have been theoretically modelled, experimentally synthesized, and eventually proposed as possible candidates for photovoltaics4 since they display better geometrical stabilities and solar power conversion efficiencies (up to 22%),5 among several other things. BMY3 conceives a variety of B, M and Y site ions, where B = organic/inorganic monovalent cation (CH3NH3+/Cs+), M = divalent metal cation (Pb2+/Sn2+), and Y = monovalent halide anion (Y = Cl, Br, I). We have been involved in the rationale design of such materials computationally using periodic and non-periodic density functional theories. We mainly examine the geometries, energetics, electronic band structures, density of states spectra and carrier effective masses (the latter associated with the parabolic curvatures of the valence and conduction band extrema) to examine a variety of BMY3 hypothetical perovskite structures. In this presentation, I discuss in a nut-shell a small part of our group research that will center on the electronic structures and materials properties of a new series of haloammonium assisted all-inorganic halide perovskites that are found to be structurally diversified. They display characteristic features analogous with those of the CH3NH3PbY3 (Y = Cl, Br, I) series, thereby these may be possible new materials for photovoltaics.
References
[1] a) W.-Q. Wu, D. Chen, R. A. Caruso, Y.-B. Cheng, J. Mater. Chem. A, 2017, 5, 10092-10109; b) X. Qin, Z. Zhao, Y. Wang, J. Wu, Q. Jiang, J. You, J. Semicond. 2017, 38, 011002.
[2] A. Varadwaj, P. R. Varadwaj, K. Yamashita, J. Comput. Chem. 2017, DOI:10.1002/jcc.25073.
[3] T. A. Berhe, W.-N. Su,C.-H. Chen, C.-J. Pan, J.-H. Cheng, H.-M. Chen, M.-C. Tsai, L.-Y. Chen, A. Aregahegn Dubale, B.-J. Hwang, Energy Environ. Sci. 2016, 9, 323.
[4] G. Volonakis,et al., J. Phys. Chem. Lett. 2017, 8, 772.
[5] National Renewable Energy Laboratory (NREL) Best Research-Cell Efficiency chart. https://www.nrel.gov/pv/assets/images/efficiency-chart.png.
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