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Molecular Alignment and Rashba Splitting in Organometal Halide Perovskite CH3NH3PbI3 Absorbers



Junwen Li, Paul M. Haney


Organometal halide perovskite CH3NH3PbI3 solar cells have witnessed unprecedented progress in power conversion efficiency, reaching more than 20% within 5 years. Despite this rapid progress, there remain open questions about the basic properties of these materials, such as the role of the polar molecule CH3NH3 (methylammonium), and the possible existence of ferroelectric ordering, and its role in device operation. Using first-principles density functional theory, we investigated the effect of molecular alignment on the electronic structure. We find that the molecular alignment significantly modifies the near-gap states indirectly through the induced structural distortion of the PbI6 octahedra. The reduction in symmetry due to this distortion, combined with strong spin-orbit coupling of Pb, leads to a Rashba-like splitting of valence and conduction bands. This in turn leads to reduction of the degeneracy of the valence and conduction bands. These results imply that the material electrical and optical properties are highly sensitive to ordering of the CH3NH3 dipole orientation.
Proceedings Title
42nd IEEE Photovoltaic Specialists Conference
Conference Dates
June 14-19, 2015
Conference Location
New Orleans, LA, US


Li, J. and Haney, P. (2015), Molecular Alignment and Rashba Splitting in Organometal Halide Perovskite CH3NH3PbI3 Absorbers, 42nd IEEE Photovoltaic Specialists Conference, New Orleans, LA, US, [online],, (Accessed July 25, 2024)


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Created December 16, 2015, Updated April 6, 2022