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Computed and Experimental Absorption Spectra of the Perovskite CH_3NH_3PbI_3

Zhu, Xi and Su, Haibin and Marcus, Rudolph A. and Michel-Beyerle, Maria E. (2014) Computed and Experimental Absorption Spectra of the Perovskite CH_3NH_3PbI_3. Journal of Physical Chemistry Letters, 5 (17). pp. 3061-3065. ISSN 1948-7185 . http://resolver.caltech.edu/CaltechAUTHORS:20141007-153655799

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Abstract

Electronic structure and light absorption properties of the perovskite CH_3NH_3PbI_3 are investigated by relativistic density functional theory with quasiparticle GW corrections and many-body interactions. The nature of the Wannier exciton is studied by solving the Bethe–Salpeter equation augmented with the analysis of a conceptual hydrogen-like model. The computed absorption spectrum unravels a remarkable absorption “gap” between the first two absorption peaks. This discontinuity is maintained in the calculated tetragonal structure that, however, is not stable at low temperature. Most importantly, the discontinuity is also observed in the experimental absorption spectrum of the orthorhombic single crystal at low temperature (4 K). However, in contrast to the single crystal, in a polycrystalline perovskite film at 5 K the “gap” is filled by a monotonously increasing absorption throughout the visible range. This feature of thin films points to the potential significance of defect absorption for the excellent light harvesting properties of perovskite-based solar cells.


Item Type:Article
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http://dx.doi.org/10.1021/jz501174e DOIArticle
http://pubs.acs.org/doi/abs/10.1021/jz501174ePublisherArticle
Alternate Title:Computed and Experimental Absorption Spectra of the Perovskite CH3NH3PbI3
Additional Information:© 2014 American Chemical Society. Received: June 9, 2014; Accepted: August 22, 2014; Published: August 22, 2014. We are deeply indebted to Professor Teruya Ishihara for helpful comments on perovskite optical properties and for the agreement to use his absorption spectrum. H.B.S. gratefully acknowledges the access to the High Performance Computing Center at NTU. R.A.M. thanks the ONR and ARO for their support. M.E.M.B. is grateful to the Nanyang Technical University for supporting the Biophysics Center.
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Funding AgencyGrant Number
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Nanyang Technical UniversityUNSPECIFIED
Record Number:CaltechAUTHORS:20141007-153655799
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20141007-153655799
Official Citation:Computed and Experimental Absorption Spectra of the Perovskite CH3NH3PbI3 Xi Zhu, Haibin Su, Rudolph A. Marcus, and Maria E. Michel-Beyerle The Journal of Physical Chemistry Letters 2014 5 (17), 3061-3065
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:50245
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:09 Oct 2014 21:46
Last Modified:09 Oct 2014 21:46

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