Unraveling the Chemical Nature of the 3D “Hollow” Hybrid Halide Perovskites

Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G.

doi:10.1021/jacs.8b01034

Title: Unraveling the Chemical Nature of the 3D “Hollow” Hybrid Halide Perovskites

Journal Article · Wed Apr 04 00:00:00 EDT 2018 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.8b01034· OSTI ID:1599736

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^[1]; Schueller, Emily C. ^[2]; Kontsevoi, Oleg Y. ^[1];

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Northwestern Univ., Evanston, IL (United States)
Univ. of California, Santa Barbara, CA (United States)

The newly introduced class of 3D halide perovskites, termed “hollow” perovskites, has been recently demonstrated as light absorbing semiconductor materials for fabricating lead-free perovskite solar cells with enhanced efficiency and superior stability. Hollow perovskites derive from three-dimensional (3D) AMX₃ perovskites (A = methylammonium (MA), formamidinium (FA); M = Sn, Pb; X = Cl, Br, I), where small molecules such as ethylenediammonium cations (en) can be incorporated as the dication without altering the structure dimensionality. In this article, we present in this work the inherent structural properties of the hollow perovskites and expand this class of materials to the Pb-based analogues. Through a combination of physical and spectroscopic methods (XRD, gas pycnometry, ¹H NMR, TGA, SEM/EDX), we have assigned the general formula (A)_1–x(en)_x(M)_1–0.7x(X)_3–0.4x to the hollow perovskites. The incorporation of en in the 3D perovskite structure leads to massive M and X vacancies in the 3D [MX₃] framework, thus the term hollow. The resulting materials are semiconductors with significantly blue-shifted direct band gaps from 1.25 to 1.51 eV for Sn-based perovskites and from 1.53 to 2.1 eV for the Pb-based analogues. The increased structural disorder and hollow nature were validated by single crystal X-ray diffraction analysis as well as pair distribution function (PDF) analysis. Density functional theory (DFT) calculations support the experimental trends and suggest that the observed widening of the band gap is attributed to the massive M and X vacancies, which create a less connected 3D hollow structure. The resulting materials have superior air stability, where in the case of Sn-based hollow perovskites it exceeds two orders of temporal magnitude compared to the conventional full perovskites of MASnI₃ and FASnI₃. Lastly, the hollow perovskite compounds pose as a new platform of promising light absorbers that can be utilized in single junction or tandem solar cells.

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Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF)

Grant/Contract Number:: SC0012541; AC02-06CH11357; ECCS-1542205; DMR-1720139

OSTI ID:: 1599736

Journal Information:: Journal of the American Chemical Society, Vol. 140, Issue 17; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 96 works

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The structures of ordered defects in thiocyanate analogues of Prussian Blue Cliffe, Matthew J.; Keyzer, Evan N.; Bond, Andrew D. Chemical Science, Vol. 11, Issue 17 https://doi.org/10.1039/d0sc01246g	journal	January 2020
Present Status and Research Prospects of Tin‐based Perovskite Solar Cells Hasan, Syed Azkar Ul; Lee, David S.; Im, Sang Hyuk Solar RRL, Vol. 4, Issue 2 https://doi.org/10.1002/solr.201900310	journal	August 2019
Low Temperature Synthesis of Stable γ‐CsPbI ₃ Perovskite Layers for Solar Cells Obtained by High Throughput Experimentation Becker, Pascal; Márquez, José A.; Just, Justus Advanced Energy Materials, Vol. 9, Issue 22 https://doi.org/10.1002/aenm.201900555	journal	April 2019
Hybrid Halide Perovskites: Discussions on Terminology and Materials Mercier, Nicolas Angewandte Chemie, Vol. 131, Issue 50 https://doi.org/10.1002/ange.201909601	journal	October 2019
Electronic properties of Pb-I deficient lead halide perovskites Zheng, Chao; Rubel, Oleg; Kepenekian, Mikaël arXiv https://doi.org/10.48550/arxiv.1909.05394	text	January 2019

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14 SOLAR ENERGY
36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

CCDC 1846083: Experimental Crystal Structure Determination Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C. https://doi.org/10.5517/ccdc.csd.cc1zz021 The current record is supplemented by this dataset	dataset	January 2018
CCDC 1846085: Experimental Crystal Structure Determination Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C. https://doi.org/10.5517/ccdc.csd.cc1zz043 The current record is supplemented by this dataset	dataset	January 2018
CCDC 1846087: Experimental Crystal Structure Determination Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C. https://doi.org/10.5517/ccdc.csd.cc1zz065 The current record is supplemented by this dataset	dataset	January 2018
CCDC 1846089: Experimental Crystal Structure Determination Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C. https://doi.org/10.5517/ccdc.csd.cc1zz087 The current record is supplemented by this dataset	dataset	January 2018
CCDC 1846081: Experimental Crystal Structure Determination Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C. https://doi.org/10.5517/ccdc.csd.cc1zz00z The current record is supplemented by this dataset	dataset	January 2018
CCDC 1846082: Experimental Crystal Structure Determination Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C. https://doi.org/10.5517/ccdc.csd.cc1zz010 The current record is supplemented by this dataset	dataset	January 2018
CCDC 1846084: Experimental Crystal Structure Determination Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C. https://doi.org/10.5517/ccdc.csd.cc1zz032 The current record is supplemented by this dataset	dataset	January 2018
CCDC 1846086: Experimental Crystal Structure Determination Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C. https://doi.org/10.5517/ccdc.csd.cc1zz054 The current record is supplemented by this dataset	dataset	January 2018
CCDC 1846088: Experimental Crystal Structure Determination Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C. https://doi.org/10.5517/ccdc.csd.cc1zz076 The current record is supplemented by this dataset	dataset	January 2018
CCDC 1846080: Experimental Crystal Structure Determination Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C. https://doi.org/10.5517/ccdc.csd.cc1zyzzw The current record is supplemented by this dataset	dataset	January 2018