Proceedings of 6th International Conference on Hybrid and Organic Photovoltaics (HOPV14)
Publication date: 1st March 2014
Organometallic halide perovskites such as CH3NH3PbX3 (X= Cl, Br, I), have attracted great attention as absorbers for solar cells [1-4]. Recent reports have shown that these perovskites have very long electron-hole diffusion lengths [5,6] and a simple planar heterojunction solar cell based on CH3NH3PbI3-xClx, with the same structure as conventional thin-film solar cells, can have solar-to-electrical power conversion efficiencies of over 15 percent [4]. Remarkably, however, the cell has an absorbing perovskite layer as thin as only 330 nm; yet it achieves an open circuit voltage as high as 1.07 V [4]. This performance is comparable to the best single crystal GaAs thin-film solar cell and outperforms all current high-efficiency polycrystalline thin-film solar cells based on chalcogenide absorbers such as Cu(In,Ga)Se2, CdTe, and Cu2ZnSn(Se,S)4 [7]. In contrast to the rapid increase in efficiency, the fundamental mechanisms concerning how halide perovskite solar cells can work so well are still unknown. Here we show by first principles calculation that halide perovskites exhibit a number of unique properties such as extremely high optical absorption, small effective masses for electrons and holes, and intrinsic low non-radiative recombination rate: explaining their long carrier diffusion length and high efficiency. We reveal that their unique properties are attributed to the combination of perovskite symmetry and the existence of the lone-pair s orbitals, which enable halide perovskites semiconductors to have direct bandgap p-p transition. Our results demonstrate the halide perovskite, with superior intrinsic photovoltaic properties, is likely to be among the highest efficiency solar cell materials.
Benign grain boundary behavior in halide perovskite. a, The structural model of Σ3(111) GB for CH3NH3PbI3. The two identical GBs are in the supercell due to the periodicity. b, Density of states (DOS) of Σ3(111) GB with comparison to bulk CH3NH3PbI3. c-f, show the partial DOS of selective atoms in a. The (partial) DOS are average per atom and b and c are enlarged twice for clarity.
[1] Kojima, A., Teshima, K., Shirai, Y. & Miyasaka, T. Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells. Journal of the American Chemical Society 2009, 131, 6050-6051. [2] Park, N. G. Organometal Perovskite Light Absorbers Toward a 20% Efficiency Low-Cost Solid-State Mesoscopic Solar Cell. J Phys Chem Lett 2013, 4, 2423-2429. [3] Burschka, J. et al. Sequential deposition as a route to high-performance perovskite-sensitized solar cells. Nature 2013, 499, 316-319. [4] Liu, M. Z., Johnston, M. B. & Snaith, H. J. Efficient planar heterojunction perovskite solar cells by vapour deposition. Nature 2013, 501, 395-398. [5] Xing, G. C. et al. Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH3NH3PbI3. Science 2013, 342, 344-347. [6] Stranks, S. D. et al. Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber. Science 2013, 342, 341-344. [7] Green, M. A., Emery, K., Hishikawa, Y., Warta, W. & Dunlop, E. D. Solar cell efficiency tables (version 42). Progress in Photovoltaics 2013, 21, 827-837.
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