NDLI: Molecular alignment and Rashba splitting in organometal halide perovskite CH3NH3PbI3 absorbers

Content Provider	IEEE Xplore Digital Library
Author	Junwen Li Haney, P.M.
Copyright Year	2015
Description	Author affiliation: Center for Nanoscale Sci. & Technol., Nat. Inst. of Stand. & Technol., Gaithersburg, MD, USA (Junwen Li; Haney, P.M.)
Abstract	Organometal halide perovskite $CH_{3}NH_{3}PbI_{3}$ 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 $CH_{3}NH_{3}$ (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)4- octahedron. 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 electrical and optical properties are highly sensitive to ordering of the $CH_{3}NH_{3}$ dipole orientation.
Starting Page	1
Ending Page	4
File Size	482039
Page Count	4
File Format	PDF
e-ISBN	9781479979448
DOI	10.1109/PVSC.2015.7355729
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2015-06-14
Publisher Place	USA
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Optical distortion Optical polarization Photovoltaic systems Absorption Charge carrier processes Microscopy Rashba splitting organometal halide perovskite molecular alignment
Content Type	Text
Resource Type	Article

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