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

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

doi:10.1021/acs.chemmater.5b03147

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

Journal Article · Wed Oct 14 00:00:00 EDT 2015 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.5b03147· OSTI ID:1241051

Lehner, Anna J. ^[1]; Fabini, Douglas H. ^[1]; Evans, Hayden A. ^[1]; Hébert, Claire-Alice ^[1]; Smock, Sara R. ^[1]; Hu, Jerry ^[1]; Wang, Hengbin ^[1]; Zwanziger, Josef W. ^[2]; Chabinyc, Michael L. ^[1]; Seshadri, Ram ^[1]

Univ. of California, Santa Barbara, CA (United States)
Dalhousie Univ., Halifax, NS (Canada)

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 Bi₂I₉^3– 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.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357; SC0012541

OSTI ID:: 1241051

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 20 Vol. 27; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Alternative Perovskites for Photovoltaics Jodlowski, AlexanderD.; Rodríguez-Padrón, Daily; Luque, Rafael Advanced Energy Materials, Vol. 8, Issue 21 https://doi.org/10.1002/aenm.201703120	journal	April 2018
What Makes a Good Solar Cell? Kirchartz, Thomas; Rau, Uwe Advanced Energy Materials, Vol. 8, Issue 28 https://doi.org/10.1002/aenm.201703385	journal	March 2018
Highly Efficient and Stable Solar Cells with 2D MA ₃ Bi ₂ I ₉ /3D MAPbI ₃ Heterostructured Perovskites Hu, Yanqiang; Qiu, Ting; Bai, Fan Advanced Energy Materials, Vol. 8, Issue 19 https://doi.org/10.1002/aenm.201703620	journal	March 2018
Silver Bismuth Sulfoiodide Solar Cells: Tuning Optoelectronic Properties by Sulfide Modification for Enhanced Photovoltaic Performance Pai, Narendra; Lu, Jianfeng; Gengenbach, Thomas R. Advanced Energy Materials https://doi.org/10.1002/aenm.201803396	journal	December 2018
From Pb to Bi: A Promising Family of Pb‐Free Optoelectronic Materials and Devices Wu, Cuncun; Zhang, Qiaohui; Liu, Ganghong Advanced Energy Materials, Vol. 10, Issue 13 https://doi.org/10.1002/aenm.201902496	journal	April 2020
Pressure-Induced Emission Enhancement, Band-Gap Narrowing, and Metallization of Halide Perovskite Cs ₃ Bi ₂ I ₉ Zhang, Long; Liu, Chunming; Wang, Lingrui Angewandte Chemie, Vol. 130, Issue 35 https://doi.org/10.1002/ange.201804310	journal	July 2018
Bleifreie Halogenid‐Perowskit‐Nanokristalle: Kristallstrukturen, Synthese, Stabilitäten und optische Eigenschaften Fan, Qianqian; Biesold‐McGee, Gill V.; Ma, Jianzhong Angewandte Chemie, Vol. 132, Issue 3 https://doi.org/10.1002/ange.201904862	journal	December 2019
Pressure-Induced Emission Enhancement, Band-Gap Narrowing, and Metallization of Halide Perovskite Cs ₃ Bi ₂ I ₉ Zhang, Long; Liu, Chunming; Wang, Lingrui Angewandte Chemie International Edition, Vol. 57, Issue 35 https://doi.org/10.1002/anie.201804310	journal	July 2018
Lead‐Free Halide Perovskite Nanocrystals: Crystal Structures, Synthesis, Stabilities, and Optical Properties Fan, Qianqian; Biesold‐McGee, Gill V.; Ma, Jianzhong Angewandte Chemie International Edition, Vol. 59, Issue 3 https://doi.org/10.1002/anie.201904862	journal	January 2020
Methylammonium Bismuth Iodide as a Lead-Free, Stable Hybrid Organic-Inorganic Solar Absorber Hoye, Robert L. Z.; Brandt, Riley E.; Osherov, Anna Chemistry - A European Journal, Vol. 22, Issue 8 https://doi.org/10.1002/chem.201505055	journal	January 2016
[(CH ₃ ) ₃ NH] ₃ Bi ₂ I ₉ : A Polar Lead-Free Hybrid Perovskite-Like Material as a Potential Semiconducting Absorber Zhang, Jing; Han, Shiguo; Ji, Chengmin Chemistry - A European Journal, Vol. 23, Issue 68 https://doi.org/10.1002/chem.201703346	journal	November 2017
Bandgap Optimization of Perovskite Semiconductors for Photovoltaic Applications Xiao, Zewen; Zhou, Yuanyuan; Hosono, Hideo Chemistry - A European Journal, Vol. 24, Issue 10 https://doi.org/10.1002/chem.201705031	journal	January 2018
Highly Stable, New, Organic-Inorganic Perovskite (CH ₃ NH ₃ ) ₂ PdBr ₄ : Synthesis, Structure, and Physical Properties Liu, Xixia; Huang, Tang Jiao; Zhang, Liuyang Chemistry - A European Journal, Vol. 24, Issue 19 https://doi.org/10.1002/chem.201800062	journal	March 2018
Bismuth Halide Perovskite‐Like Materials: Current Opportunities and Challenges Zhang, Long; Wang, Kai; Zou, Bo ChemSusChem, Vol. 12, Issue 8 https://doi.org/10.1002/cssc.201802930	journal	March 2019
High‐Pressure Band‐Gap Engineering and Metallization in the Perovskite Derivative Cs ₃ Sb ₂ I ₉ Wu, Lianwei; Dong, Zhiying; Zhang, Long ChemSusChem, Vol. 12, Issue 17 https://doi.org/10.1002/cssc.201901388	journal	July 2019
Potential Substitutes for Replacement of Lead in Perovskite Solar Cells: A Review Kour, Ravinder; Arya, Sandeep; Verma, Sonali Global Challenges, Vol. 3, Issue 11 https://doi.org/10.1002/gch2.201900050	journal	July 2019
The Optical Diode Ideality Factor Enables Fast Screening of Semiconductors for Solar Cells Babbe, Finn; Choubrac, Leo; Siebentritt, Susanne Solar RRL, Vol. 2, Issue 12 https://doi.org/10.1002/solr.201800248	journal	October 2018
Structurally Stabilizing and Environment Friendly Triggers: Double‐Metallic Lead‐Free Perovskites Yin, Hang; Xian, Yeming; Zhang, Yongli Solar RRL, Vol. 3, Issue 9 https://doi.org/10.1002/solr.201900148	journal	May 2019
Lead‐Free Double Perovskites for Perovskite Solar Cells Kung, Po-Kai; Li, Ming-Hsien; Lin, Pei-Ying Solar RRL, Vol. 4, Issue 2 https://doi.org/10.1002/solr.201900306	journal	August 2019
Syntheses, Crystal Structures, and Optical Properties of the Hexagonal Perovskites Variants ABX ₃ ( B = Ni, A = Gu, FA, MA, X = Cl, Br; B = Mn, A = MA, X = Br) : Syntheses, Crystal Structures, and Optical Properties of the Hexagonal Perovskites Variants ABX3 (B = Ni, A = Gu, FA, MA, X = Cl, Br; B = Mn, A = MA, Daub, Michael; Ketterer, Ines; Hillebrecht, Harald Zeitschrift für anorganische und allgemeine Chemie, Vol. 644, Issue 5 https://doi.org/10.1002/zaac.201700357	journal	February 2018
Improved film morphology of (CH3NH3)3Bi2I9 via cation displacement approach for lead-free perovskite solar cells Li, Fengzhu; Fan, Haochen; Wang, Pengcheng Journal of Materials Science, Vol. 54, Issue 14 https://doi.org/10.1007/s10853-019-03582-w	journal	April 2019
Highly sensitive X-ray detector made of layered perovskite-like (NH4)3Bi2I9 single crystal with anisotropic response Zhuang, Renzhong; Wang, Xueji; Ma, Wenbo Nature Photonics, Vol. 13, Issue 9 https://doi.org/10.1038/s41566-019-0466-7	journal	June 2019
Green fabrication of stable lead-free bismuth based perovskite solar cells using a non-toxic solvent Jain, Sagar M.; Edvinsson, Tomas; Durrant, James R. Communications Chemistry, Vol. 2, Issue 1 https://doi.org/10.1038/s42004-019-0195-3	journal	August 2019
Relativistic electronic structure and band alignment of BiSI and BiSeI: candidate photovoltaic materials Ganose, Alex M.; Butler, Keith T.; Walsh, Aron Journal of Materials Chemistry A, Vol. 4, Issue 6 https://doi.org/10.1039/c5ta09612j	journal	January 2016
Beyond methylammonium lead iodide: prospects for the emergent field of ns ² containing solar absorbers Ganose, Alex M.; Savory, Christopher N.; Scanlon, David O. Chemical Communications, Vol. 53, Issue 1 https://doi.org/10.1039/c6cc06475b	journal	January 2017
The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA) ₂ KBiCl ₆ (MA = methylammonium) Wei, Fengxia; Deng, Zeyu; Sun, Shijing Materials Horizons, Vol. 3, Issue 4 https://doi.org/10.1039/c6mh00053c	journal	January 2016
Searching for promising new perovskite-based photovoltaic absorbers: the importance of electronic dimensionality Xiao, Zewen; Meng, Weiwei; Wang, Jianbo Materials Horizons, Vol. 4, Issue 2 https://doi.org/10.1039/c6mh00519e	journal	January 2017
Lead-free pseudo-three-dimensional organic–inorganic iodobismuthates for photovoltaic applications Li, Tianyue; Hu, Yue; Morrison, Carole A. Sustainable Energy & Fuels, Vol. 1, Issue 2 https://doi.org/10.1039/c6se00061d	journal	January 2017
Optoelectronic and photovoltaic properties of the air-stable organohalide semiconductor (CH ₃ NH ₃ ) ₃ Bi ₂ I ₉ Abulikemu, Mutalifu; Ould-Chikh, Samy; Miao, Xiaohe Journal of Materials Chemistry A, Vol. 4, Issue 32 https://doi.org/10.1039/c6ta04657f	journal	January 2016
Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach Deng, Zeyu; Wei, Fengxia; Sun, Shijing Journal of Materials Chemistry A, Vol. 4, Issue 31 https://doi.org/10.1039/c6ta05817e	journal	January 2016
In- and Ga-based inorganic double perovskites with direct bandgaps for photovoltaic applications Dai, Jun; Ma, Liang; Ju, Minggang Physical Chemistry Chemical Physics, Vol. 19, Issue 32 https://doi.org/10.1039/c7cp03448b	journal	January 2017
Combined solid-state NMR, FT-IR and computational studies on layered and porous materials Paul, Geo; Bisio, Chiara; Braschi, Ilaria Chemical Society Reviews, Vol. 47, Issue 15 https://doi.org/10.1039/c7cs00358g	journal	January 2018
Chemical tuning of dynamic cation off-centering in the cubic phases of hybrid tin and lead halide perovskites Laurita, Geneva; Fabini, Douglas H.; Stoumpos, Constantinos C. Chemical Science, Vol. 8, Issue 8 https://doi.org/10.1039/c7sc01429e	journal	January 2017
Recent advances in perovskite solar cells: efficiency, stability and lead-free perovskite Yang, Shida; Fu, Weifei; Zhang, Zhongqiang Journal of Materials Chemistry A, Vol. 5, Issue 23 https://doi.org/10.1039/c7ta00366h	journal	January 2017
Enhancing perovskite solar cell performance and stability by doping barium in methylammonium lead halide Chan, Shun-Hsiang; Wu, Ming-Chung; Lee, Kun-Mu Journal of Materials Chemistry A, Vol. 5, Issue 34 https://doi.org/10.1039/c7ta05720b	journal	January 2017
Highly stable, phase pure Cs ₂ AgBiBr ₆ double perovskite thin films for optoelectronic applications Greul, Enrico; Petrus, Michiel L.; Binek, Andreas Journal of Materials Chemistry A, Vol. 5, Issue 37 https://doi.org/10.1039/c7ta06816f	journal	January 2017
Influence of metal substitution on hybrid halide perovskites: towards lead-free perovskite solar cells Chatterjee, Soumyo; Pal, Amlan J. Journal of Materials Chemistry A, Vol. 6, Issue 9 https://doi.org/10.1039/c7ta09943f	journal	January 2018
Single-layer metal halides MX ₂ (X = Cl, Br, I): stability and tunable magnetism from first principles and Monte Carlo simulations Kulish, Vadym V.; Huang, Wei Journal of Materials Chemistry C, Vol. 5, Issue 34 https://doi.org/10.1039/c7tc02664a	journal	January 2017
Synthesis, crystal structure, magnetic and electronic properties of the caesium-based transition metal halide Cs ₃ Fe ₂ Br ₉ Wei, Fengxia; Brivio, Federico; Wu, Yue Journal of Materials Chemistry C, Vol. 6, Issue 14 https://doi.org/10.1039/c7tc04798c	journal	January 2018
The capricious nature of iodine catenation in I 2 excess, perovskite-derived hybrid Pt( iv ) compounds Evans, Hayden A.; Andrews, Jessica L.; Fabini, Douglas H. Chemical Communications, Vol. 55, Issue 5 https://doi.org/10.1039/c8cc07536k	journal	January 2019
Lead free halide perovskite Cs ₃ Bi ₂ I ₉ bulk crystals grown by a low temperature solution method Zhang, Hongjian; Xu, Yadong; Sun, Qihao CrystEngComm, Vol. 20, Issue 34 https://doi.org/10.1039/c8ce00925b	journal	January 2018
Extending lead-free hybrid photovoltaic materials to new structures: thiazolium, aminothiazolium and imidazolium iodobismuthates Li, Tianyue; Wang, Qifei; Nichol, Gary S. Dalton Transactions, Vol. 47, Issue 20 https://doi.org/10.1039/c8dt00864g	journal	January 2018
Lead-free, air-stable hybrid organic–inorganic perovskite resistive switching memory with ultrafast switching and multilevel data storage Hwang, Bohee; Lee, Jang-Sik Nanoscale, Vol. 10, Issue 18 https://doi.org/10.1039/c8nr00863a	journal	January 2018
Bandgap engineering of a lead-free defect perovskite Cs ₃ Bi ₂ I ₉ through trivalent doping of Ru ³⁺ Gu, Jinyu; Yan, Gangbin; Lian, Yuebin RSC Advances, Vol. 8, Issue 45 https://doi.org/10.1039/c8ra04422h	journal	January 2018
Metal replacement in perovskite solar cell materials: chemical bonding effects and optoelectronic properties Pazoki, M.; Edvinsson, T. Sustainable Energy & Fuels, Vol. 2, Issue 7 https://doi.org/10.1039/c8se00143j	journal	January 2018
The electronic structure and band interface of cesium bismuth iodide on a titania heterostructure using hard X-ray spectroscopy Phuyal, Dibya; Jain, Sagar M.; Philippe, Bertrand Journal of Materials Chemistry A, Vol. 6, Issue 20 https://doi.org/10.1039/c8ta00947c	journal	January 2018
Dual-source evaporation of silver bismuth iodide films for planar junction solar cells Khazaee, Maryam; Sardashti, Kasra; Chung, Ching-Chang Journal of Materials Chemistry A, Vol. 7, Issue 5 https://doi.org/10.1039/c8ta08679f	journal	January 2019
Optical and electronic anisotropies in perovskitoid crystals of Cs ₃ Bi ₂ I ₉ studies of nuclear radiation detection Sun, Qihao; Xu, Yadong; Zhang, Hongjian Journal of Materials Chemistry A, Vol. 6, Issue 46 https://doi.org/10.1039/c8ta09525f	journal	January 2018
Facile synthesis and characterization of Bi ₁₃ S ₁₈ I ₂ films as a stable supercapacitor electrode material Adams, Keir; González, Alba Franco; Mallows, John Journal of Materials Chemistry A, Vol. 7, Issue 4 https://doi.org/10.1039/c8ta11029h	journal	January 2019
Structure–property relations in Ag–Bi–I compounds: potential Pb-free absorbers in solar cells Koedtruad, Anucha; Goto, Masato; Amano Patino, Midori Journal of Materials Chemistry A, Vol. 7, Issue 10 https://doi.org/10.1039/c8ta11227d	journal	January 2019
Lead-free hybrid ferroelectric material based on formamidine: [NH ₂ CHNH ₂ ] ₃ Bi ₂ I ₉ Szklarz, Przemysław; Gągor, Anna; Jakubas, Ryszard Journal of Materials Chemistry C, Vol. 7, Issue 10 https://doi.org/10.1039/c8tc06458j	journal	January 2019
Synthesis of a two-dimensional organic–inorganic bismuth iodide metalate through in situ formation of iminium cations Dehnhardt, Natalie; Luy, Jan-Niclas; Szabo, Marvin Chemical Communications, Vol. 55, Issue 98 https://doi.org/10.1039/c9cc06625j	journal	January 2019
High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics Li, Yuheng; Yang, Kesong Energy & Environmental Science, Vol. 12, Issue 7 https://doi.org/10.1039/c9ee01371g	journal	January 2019
Advances in lead-free double perovskite nanocrystals, engineering band-gaps and enhancing stability through composition tunability Khalfin, Sasha; Bekenstein, Yehonadav Nanoscale, Vol. 11, Issue 18 https://doi.org/10.1039/c9nr01031a	journal	January 2019
Luminescent perovskites: recent advances in theory and experiments Song, Zhen; Zhao, Jing; Liu, Quanlin Inorganic Chemistry Frontiers, Vol. 6, Issue 11 https://doi.org/10.1039/c9qi00777f	journal	January 2019
Alloy-induced phase transition and enhanced photovoltaic performance: the case of Cs ₃ Bi ₂ I _9−x Br _x perovskite solar cells Yu, Bin-Bin; Liao, Min; Yang, Jingxiu Journal of Materials Chemistry A, Vol. 7, Issue 15 https://doi.org/10.1039/c9ta01978b	journal	January 2019
Low-dimensional non-toxic A ₃ Bi ₂ X ₉ compounds synthesized by a dry mechanochemical route with tunable visible photoluminescence at room temperature El Ajjouri, Yousra; Chirvony, Vladimir S.; Vassilyeva, Natalia Journal of Materials Chemistry C, Vol. 7, Issue 21 https://doi.org/10.1039/c9tc01765h	journal	January 2019
Tailoring the film morphology and interface band offset of caesium bismuth iodide-based Pb-free perovskite solar cells Khadka, Dhruba B.; Shirai, Yasuhiro; Yanagida, Masatoshi Journal of Materials Chemistry C, Vol. 7, Issue 27 https://doi.org/10.1039/c9tc02181g	journal	January 2019
Research Update: Bismuth-based perovskite-inspired photovoltaic materials Lee, Lana C.; Huq, Tahmida N.; MacManus-Driscoll, Judith L. APL Materials, Vol. 6, Issue 8 https://doi.org/10.1063/1.5029484	journal	August 2018
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 Long, Xiang; Pan, Zhenyu; Zhang, Zhuolei Applied Physics Letters, Vol. 115, Issue 7 https://doi.org/10.1063/1.5113535	journal	August 2019
Structural, elastic, electronic and optical properties of lead-free halide double perovskite Cs ₂ AgBiX ₆ (X = Cl, Br, and I) Tripathi, Madhvendra Nath; Saha, Aditi; Singh, Santosh Materials Research Express, Vol. 6, Issue 11 https://doi.org/10.1088/2053-1591/ab48ba	journal	September 2019
Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan Physical Review Applied, Vol. 8, Issue 2 https://doi.org/10.1103/physrevapplied.8.024032	journal	August 2017
Excitons and narrow bands determine the optical properties of cesium bismuth halides Rieger, Sebastian; Bohn, Bernhard J.; Döblinger, Markus Physical Review B, Vol. 100, Issue 20 https://doi.org/10.1103/physrevb.100.201404	journal	November 2019
Strongly Enhanced Photovoltaic Performance and Defect Physics of Air-Stable Bismuth Oxyiodide (BiOI) Hoye, Robert; Lee, Lana; Kurchin, Rc Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.12816	text	January 2017
The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA)2KBiCl6 (MA = methylammonium) Wei, Fengxia; Deng, Zeyu; Sun, Shijing Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.17810	text	January 2018
Research Update: Bismuth-based perovskite-inspired photovoltaic materials Lee, Lana; Huq, Tahmida; Driscoll, Judith Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.28047	text	January 2018
Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach Deng, Zeyu; Wei, Fengxia; Sun, Shijing arXiv https://doi.org/10.48550/arxiv.1606.02916	text	January 2016

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