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Title: Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics

Abstract

Ternary bismuth halides form an interesting functional materials class in the context of the closely related Pb halide perovskite photovoltaics, especially given the significantly reduced toxicity of Bi when compared with Pb. The compounds A3Bi2I9 (A = K, Rb, Cs) examined here crystallize in two different structure types: the layered defect-perovskite K3Bi2I9 type, and the Cs3Cr2Cl9 type. The latter structure type features isolated Bi2I93– anions. Here, the crystal structures of the ternary iodides are redetermined and a corrected structural model for Rb3Bi2I9, as established by single crystal X-ray diffraction and solid state 87Rb NMR spectroscopy and supported by density functional theory (DFT) calculations is presented. A variety of facile preparation techniques for single crystals, bulk materials, as well as solution-processed thin films are described. The optical properties and electronic structures are investigated experimentally by optical absorption and ultraviolet photoemission spectroscopy and computationally by DFT calculations. Absolute band positions of the valence and conduction bands of these semiconductors, with excellent agreement of experimental and calculated values, are reported, constituting a useful input for the rational interface design of efficient electronic and optoelectronic devices. The different structural connectivity in the two different structure types, somewhat surprisingly, appears to not impact band positionsmore » or band gaps in a significant manner. Computed dielectric properties, including the finding of anomalously large Born effective charge tensors on Bi3+, suggest proximal structural instabilities arising from the Bi3+ 6s2 lone pair. These anomalous Born effective charges are promising for defect screening and effective charge carrier transport. The structural, electronic, and optical properties of the complex bismuth iodides are to some extent similar to the related lead iodide perovskites. In conclusion, the deeper valence band positions in the complex bismuth iodides point to the need for different choices of hole transport materials for Bi-iodide based solar cell architectures.« less

Authors:
 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [2];  [1];  [1]
+ Show Author Affiliations
  1. Univ. of California, Santa Barbara, CA (United States)
  2. Dalhousie Univ., Halifax, NS (Canada)
Publication Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1241051
Grant/Contract Number:  
AC02-06CH11357; DMR 1121053; CNS-0960316; SC0012541
Resource Type:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 27; Journal Issue: 20; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Lehner, Anna J., Fabini, Douglas H., Evans, Hayden A., Hébert, Claire-Alice, Smock, Sara R., Hu, Jerry, Wang, Hengbin, Zwanziger, Josef W., Chabinyc, Michael L., and Seshadri, Ram. Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics. United States: N. p., 2015. Web. doi:10.1021/acs.chemmater.5b03147.
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Lehner, Anna J., Fabini, Douglas H., Evans, Hayden A., Hébert, Claire-Alice, Smock, Sara R., Hu, Jerry, Wang, Hengbin, Zwanziger, Josef W., Chabinyc, Michael L., & Seshadri, Ram. Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics. United States. https://doi.org/10.1021/acs.chemmater.5b03147
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Lehner, Anna J., Fabini, Douglas H., Evans, Hayden A., Hébert, Claire-Alice, Smock, Sara R., Hu, Jerry, Wang, Hengbin, Zwanziger, Josef W., Chabinyc, Michael L., and Seshadri, Ram. Wed . "Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics". United States. https://doi.org/10.1021/acs.chemmater.5b03147. https://www.osti.gov/servlets/purl/1241051.
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@article{osti_1241051,
title = {Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics},
author = {Lehner, Anna J. and Fabini, Douglas H. and Evans, Hayden A. and Hébert, Claire-Alice and Smock, Sara R. and Hu, Jerry and Wang, Hengbin and Zwanziger, Josef W. and Chabinyc, Michael L. and Seshadri, Ram},
abstractNote = {Ternary bismuth halides form an interesting functional materials class in the context of the closely related Pb halide perovskite photovoltaics, especially given the significantly reduced toxicity of Bi when compared with Pb. The compounds A3Bi2I9 (A = K, Rb, Cs) examined here crystallize in two different structure types: the layered defect-perovskite K3Bi2I9 type, and the Cs3Cr2Cl9 type. The latter structure type features isolated Bi2I93– anions. Here, the crystal structures of the ternary iodides are redetermined and a corrected structural model for Rb3Bi2I9, as established by single crystal X-ray diffraction and solid state 87Rb NMR spectroscopy and supported by density functional theory (DFT) calculations is presented. A variety of facile preparation techniques for single crystals, bulk materials, as well as solution-processed thin films are described. The optical properties and electronic structures are investigated experimentally by optical absorption and ultraviolet photoemission spectroscopy and computationally by DFT calculations. Absolute band positions of the valence and conduction bands of these semiconductors, with excellent agreement of experimental and calculated values, are reported, constituting a useful input for the rational interface design of efficient electronic and optoelectronic devices. The different structural connectivity in the two different structure types, somewhat surprisingly, appears to not impact band positions or band gaps in a significant manner. Computed dielectric properties, including the finding of anomalously large Born effective charge tensors on Bi3+, suggest proximal structural instabilities arising from the Bi3+ 6s2 lone pair. These anomalous Born effective charges are promising for defect screening and effective charge carrier transport. The structural, electronic, and optical properties of the complex bismuth iodides are to some extent similar to the related lead iodide perovskites. In conclusion, the deeper valence band positions in the complex bismuth iodides point to the need for different choices of hole transport materials for Bi-iodide based solar cell architectures.},
doi = {10.1021/acs.chemmater.5b03147},
journal = {Chemistry of Materials},
number = 20,
volume = 27,
place = {United States},
year = {Wed Oct 14 00:00:00 EDT 2015},
month = {Wed Oct 14 00:00:00 EDT 2015}
}
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    • Koedtruad, Anucha; Goto, Masato; Amano Patino, Midori
    • Journal of Materials Chemistry A, Vol. 7, Issue 10
    • DOI: 10.1039/c8ta11227d

    Progress on lead-free metal halide perovskites for photovoltaic applications: a review
    journal, March 2017

    • Hoefler, Sebastian F.; Trimmel, Gregor; Rath, Thomas
    • Monatshefte für Chemie - Chemical Monthly, Vol. 148, Issue 5
    • DOI: 10.1007/s00706-017-1933-9

    Structural and Functional Diversity in Lead‐Free Halide Perovskite Materials
    journal, April 2019

    Addressing Toxicity of Lead: Progress and Applications of Low-Toxic Metal Halide Perovskites and Their Derivatives
    journal, March 2017

    • Lyu, Miaoqiang; Yun, Jung-Ho; Chen, Peng
    • Advanced Energy Materials, Vol. 7, Issue 15
    • DOI: 10.1002/aenm.201602512

    Lead free halide perovskite Cs 3 Bi 2 I 9 bulk crystals grown by a low temperature solution method
    journal, January 2018

    • Zhang, Hongjian; Xu, Yadong; Sun, Qihao
    • CrystEngComm, Vol. 20, Issue 34
    • DOI: 10.1039/c8ce00925b

    Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials
    journal, August 2017

    Methylammonium Bismuth Iodide as a Lead-Free, Stable Hybrid Organic-Inorganic Solar Absorber
    journal, January 2016

    • Hoye, Robert L. Z.; Brandt, Riley E.; Osherov, Anna
    • Chemistry - A European Journal, Vol. 22, Issue 8
    • DOI: 10.1002/chem.201505055

    Dimensionality Controlling of Cs 3 Sb 2 I 9 for Efficient All‐Inorganic Planar Thin Film Solar Cells by HCl‐Assisted Solution Method
    journal, December 2018

    • Umar, Farooq; Zhang, Jian; Jin, Zhixin
    • Advanced Optical Materials, Vol. 7, Issue 5
    • DOI: 10.1002/adom.201801368

    In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications
    journal, January 2017

    • Dai, Jun; Ma, Liang; Ju, Minggang
    • Physical Chemistry Chemical Physics, Vol. 19, Issue 32
    • DOI: 10.1039/c7cp03448b

    Bismuth Halide Perovskite‐Like Materials: Current Opportunities and Challenges
    journal, March 2019

    Facile synthesis and characterization of Bi 13 S 18 I 2 films as a stable supercapacitor electrode material
    journal, January 2019

    • Adams, Keir; González, Alba Franco; Mallows, John
    • Journal of Materials Chemistry A, Vol. 7, Issue 4
    • DOI: 10.1039/c8ta11029h

    Highly Stable, New, Organic-Inorganic Perovskite (CH 3 NH 3 ) 2 PdBr 4 : Synthesis, Structure, and Physical Properties
    journal, March 2018

    • Liu, Xixia; Huang, Tang Jiao; Zhang, Liuyang
    • Chemistry - A European Journal, Vol. 24, Issue 19
    • DOI: 10.1002/chem.201800062

    Lead-Free Organic-Inorganic Hybrid Perovskites for Photovoltaic Applications: Recent Advances and Perspectives
    journal, February 2017

    Pressure-Induced Emission Enhancement, Band-Gap Narrowing, and Metallization of Halide Perovskite Cs 3 Bi 2 I 9
    journal, July 2018

    All-Inorganic Bismuth-Based Perovskite Quantum Dots with Bright Blue Photoluminescence and Excellent Stability
    journal, November 2017

    • Leng, Meiying; Yang, Ying; Zeng, Kai
    • Advanced Functional Materials, Vol. 28, Issue 1
    • DOI: 10.1002/adfm.201704446

    Lead‐Free Double Perovskites for Perovskite Solar Cells
    journal, August 2019

    Structurally Stabilizing and Environment Friendly Triggers: Double‐Metallic Lead‐Free Perovskites
    journal, May 2019

    Research Update: Bismuth-based perovskite-inspired photovoltaic materials
    journal, August 2018

    • Lee, Lana C.; Huq, Tahmida N.; MacManus-Driscoll, Judith L.
    • APL Materials, Vol. 6, Issue 8
    • DOI: 10.1063/1.5029484

    Pushing PbS/Metal‐Halide‐Perovskite Core/Epitaxial‐Ligand‐Shell Nanocrystal Photodetectors beyond 3 µm Wavelength
    journal, February 2019

    • Killilea, Niall; Wu, Mingjian; Sytnyk, Mykhailo
    • Advanced Functional Materials, Vol. 29, Issue 14
    • DOI: 10.1002/adfm.201807964

    Bandgap Optimization of Perovskite Semiconductors for Photovoltaic Applications
    journal, January 2018

    • Xiao, Zewen; Zhou, Yuanyuan; Hosono, Hideo
    • Chemistry - A European Journal, Vol. 24, Issue 10
    • DOI: 10.1002/chem.201705031

    Doping and Switchable Photovoltaic Effect in Lead-Free Perovskites Enabled by Metal Cation Transmutation
    journal, July 2018

    • Harikesh, Padinhare Cholakkal; Wu, Bo; Ghosh, Biplab
    • Advanced Materials, Vol. 30, Issue 34
    • DOI: 10.1002/adma.201802080

    Tailoring the film morphology and interface band offset of caesium bismuth iodide-based Pb-free perovskite solar cells
    journal, January 2019

    • Khadka, Dhruba B.; Shirai, Yasuhiro; Yanagida, Masatoshi
    • Journal of Materials Chemistry C, Vol. 7, Issue 27
    • DOI: 10.1039/c9tc02181g

    Green fabrication of stable lead-free bismuth based perovskite solar cells using a non-toxic solvent
    journal, August 2019

    • Jain, Sagar M.; Edvinsson, Tomas; Durrant, James R.
    • Communications Chemistry, Vol. 2, Issue 1
    • DOI: 10.1038/s42004-019-0195-3

    Potential Substitutes for Replacement of Lead in Perovskite Solar Cells: A Review
    journal, July 2019

    • Kour, Ravinder; Arya, Sandeep; Verma, Sonali
    • Global Challenges, Vol. 3, Issue 11
    • DOI: 10.1002/gch2.201900050

    Alternative Perovskites for Photovoltaics
    journal, April 2018

    • Jodlowski, AlexanderD.; Rodríguez-Padrón, Daily; Luque, Rafael
    • Advanced Energy Materials, Vol. 8, Issue 21
    • DOI: 10.1002/aenm.201703120

    Synthesis, crystal structure, magnetic and electronic properties of the caesium-based transition metal halide Cs 3 Fe 2 Br 9
    journal, January 2018

    • Wei, Fengxia; Brivio, Federico; Wu, Yue
    • Journal of Materials Chemistry C, Vol. 6, Issue 14
    • DOI: 10.1039/c7tc04798c

    Lead-Free Hybrid Perovskite Absorbers for Viable Application: Can We Eat the Cake and Have It too?
    journal, November 2017

    Halide Perovskites: Poor Man's High-Performance Semiconductors
    journal, May 2016

    • Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.
    • Advanced Materials, Vol. 28, Issue 28
    • DOI: 10.1002/adma.201600265

    The electronic structure and band interface of cesium bismuth iodide on a titania heterostructure using hard X-ray spectroscopy
    journal, January 2018

    • Phuyal, Dibya; Jain, Sagar M.; Philippe, Bertrand
    • Journal of Materials Chemistry A, Vol. 6, Issue 20
    • DOI: 10.1039/c8ta00947c

    Solvent-free synthesis of organometallic halides CH 3 NH 3 PbI 3 and (CH 3 NH 3 ) 3 Bi 2 I 9 and their thermoelectric transport properties
    journal, August 2019

    • Long, Xiang; Pan, Zhenyu; Zhang, Zhuolei
    • Applied Physics Letters, Vol. 115, Issue 7
    • DOI: 10.1063/1.5113535

    Excitons and narrow bands determine the optical properties of cesium bismuth halides
    journal, November 2019

    Highly sensitive X-ray detector made of layered perovskite-like (NH4)3Bi2I9 single crystal with anisotropic response
    journal, June 2019

    From Pb to Bi: A Promising Family of Pb‐Free Optoelectronic Materials and Devices
    journal, April 2020

    • Wu, Cuncun; Zhang, Qiaohui; Liu, Ganghong
    • Advanced Energy Materials, Vol. 10, Issue 13
    • DOI: 10.1002/aenm.201902496

    Lead‐Free Halide Perovskite Nanocrystals: Crystal Structures, Synthesis, Stabilities, and Optical Properties
    journal, January 2020

    • Fan, Qianqian; Biesold‐McGee, Gill V.; Ma, Jianzhong
    • Angewandte Chemie International Edition, Vol. 59, Issue 3
    • DOI: 10.1002/anie.201904862

    Machine Learning Augmented Discovery of Chalcogenide Double Perovskites for Photovoltaics
    journal, November 2019

    • Agiorgousis, Michael L.; Sun*, Yi‐Yang; Choe, Duk‐Hyun
    • Advanced Theory and Simulations, Vol. 3, Issue 1
    • DOI: 10.1002/adts.201900200

    The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA)2KBiCl6 (MA = methylammonium)
    text, January 2018

    • Wei, Fengxia; Deng, Zeyu; Sun, Shijing
    • Apollo - University of Cambridge Repository
    • DOI: 10.17863/cam.17810

    Research Update: Bismuth-based perovskite-inspired photovoltaic materials
    text, January 2018

    • Lee, Lana; Huq, Tahmida; Driscoll, Judith
    • Apollo - University of Cambridge Repository
    • DOI: 10.17863/cam.28047

    Pressure-Induced Emission Enhancement, Band-Gap Narrowing, and Metallization of Halide Perovskite Cs 3 Bi 2 I 9
    journal, July 2018

    • Zhang, Long; Liu, Chunming; Wang, Lingrui
    • Angewandte Chemie International Edition, Vol. 57, Issue 35
    • DOI: 10.1002/anie.201804310

    Progress on lead-free metal halide perovskites for photovoltaic applications: a review
    journal, March 2017

    • Hoefler, Sebastian F.; Trimmel, Gregor; Rath, Thomas
    • Monatshefte für Chemie - Chemical Monthly, Vol. 148, Issue 5
    • DOI: 10.1007/s00706-017-1933-9

    Perovskite solar cells: must lead be replaced – and can it be done?
    journal, May 2018

    Perovskites-Based Solar Cells: A Review of Recent Progress, Materials and Processing Methods
    journal, May 2018

    • Shi, Zhengqi; Jayatissa, Ahalapitiya
    • Materials, Vol. 11, Issue 5
    • DOI: 10.3390/ma11050729
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