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

Abstract

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 distributionmore » 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.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1];  [2];  [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Northwestern Univ., Evanston, IL (United States)
  2. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
Research Org.:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF)
OSTI Identifier:
1599736
Grant/Contract Number:  
SC0012541; AC02-06CH11357; ECCS-1542205; DMR-1720139
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 140; Journal Issue: 17; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Spanopoulos, Ioannis, Ke, Weijun, Stoumpos, Constantinos C., Schueller, Emily C., Kontsevoi, Oleg Y., Seshadri, Ram, and Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D “Hollow” Hybrid Halide Perovskites. United States: N. p., 2018. Web. doi:10.1021/jacs.8b01034.
Spanopoulos, Ioannis, Ke, Weijun, Stoumpos, Constantinos C., Schueller, Emily C., Kontsevoi, Oleg Y., Seshadri, Ram, & Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D “Hollow” Hybrid Halide Perovskites. United States. https://doi.org/10.1021/jacs.8b01034
Spanopoulos, Ioannis, Ke, Weijun, Stoumpos, Constantinos C., Schueller, Emily C., Kontsevoi, Oleg Y., Seshadri, Ram, and Kanatzidis, Mercouri G. Wed . "Unraveling the Chemical Nature of the 3D “Hollow” Hybrid Halide Perovskites". United States. https://doi.org/10.1021/jacs.8b01034. https://www.osti.gov/servlets/purl/1599736.
@article{osti_1599736,
title = {Unraveling the Chemical Nature of the 3D “Hollow” Hybrid Halide Perovskites},
author = {Spanopoulos, Ioannis and Ke, Weijun and Stoumpos, Constantinos C. and Schueller, Emily C. and Kontsevoi, Oleg Y. and Seshadri, Ram and Kanatzidis, Mercouri G.},
abstractNote = {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.},
doi = {10.1021/jacs.8b01034},
journal = {Journal of the American Chemical Society},
number = 17,
volume = 140,
place = {United States},
year = {2018},
month = {4}
}

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  • DOI: 10.1063/1.5127513

Computational screening of methylammonium based halide perovskites with bandgaps suitable for perovskite-perovskite tandem solar cells
journal, December 2018

  • Kar, M.; Körzdörfer, T.
  • The Journal of Chemical Physics, Vol. 149, Issue 21
  • DOI: 10.1063/1.5037535

Water in hybrid perovskites: Bulk MAPbI 3 degradation via super-hydrous state
journal, April 2019

  • Kakekhani, Arvin; Katti, Radhika N.; Rappe, Andrew M.
  • APL Materials, Vol. 7, Issue 4
  • DOI: 10.1063/1.5087290

Hybrid Halide Perovskites: Discussions on Terminology and Materials
journal, October 2019


Soft Template‐Controlled Growth of High‐Quality CsPbI 3 Films for Efficient and Stable Solar Cells
journal, January 2020


It's a trap! On the nature of localised states and charge trapping in lead halide perovskites
journal, January 2020

  • Jin, Handong; Debroye, Elke; Keshavarz, Masoumeh
  • Materials Horizons, Vol. 7, Issue 2
  • DOI: 10.1039/c9mh00500e

Synthesis of a two-dimensional organic–inorganic bismuth iodide metalate through in situ formation of iminium cations
journal, January 2019

  • Dehnhardt, Natalie; Luy, Jan-Niclas; Szabo, Marvin
  • Chemical Communications, Vol. 55, Issue 98
  • DOI: 10.1039/c9cc06625j

“Unleaded” Perovskites: Status Quo and Future Prospects of Tin‐Based Perovskite Solar Cells
journal, September 2018

  • Ke, Weijun; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.
  • Advanced Materials, Vol. 31, Issue 47
  • DOI: 10.1002/adma.201803230

The structures of ordered defects in thiocyanate analogues of Prussian Blue
journal, January 2020

  • Cliffe, Matthew J.; Keyzer, Evan N.; Bond, Andrew D.
  • Chemical Science, Vol. 11, Issue 17
  • DOI: 10.1039/d0sc01246g

Present Status and Research Prospects of Tin‐based Perovskite Solar Cells
journal, August 2019


Low Temperature Synthesis of Stable γ‐CsPbI 3 Perovskite Layers for Solar Cells Obtained by High Throughput Experimentation
journal, April 2019

  • Becker, Pascal; Márquez, José A.; Just, Justus
  • Advanced Energy Materials, Vol. 9, Issue 22
  • DOI: 10.1002/aenm.201900555

Tolerance factors of hybrid organic–inorganic perovskites: recent improvements and current state of research
journal, January 2018

  • Burger, S.; Ehrenreich, M. G.; Kieslich, G.
  • Journal of Materials Chemistry A, Vol. 6, Issue 44
  • DOI: 10.1039/c8ta05794j

Hybrid Halide Perovskites: Discussions on Terminology and Materials
journal, October 2019