(CH3NH3) AuX4·H2O (X=Cl, Br) and (CH3NH3) AuCl4: Low-Band Gap Lead-Free Layered Gold Halide Perovskite Materials

Worley, Chris; Yangui, Aymen; Roccanova, Rachel; Du, Mao‐Hua; Saparov, Bayrammurad

doi:10.1002/chem.201901112

Title: (CH₃NH₃) AuX₄·H₂O (X=Cl, Br) and (CH₃NH₃) AuCl₄: Low-Band Gap Lead-Free Layered Gold Halide Perovskite Materials

Journal Article · 01 July 2019 · Chemistry - A European Journal

DOI: https://doi.org/10.1002/chem.201901112 · OSTI ID:1545209

Worley, Chris ^[1];

^[1]; Roccanova, Rachel ^[1]; Du, Mao‐Hua ^[2];

^[1]

Univ. of Oklahoma, Norman, OK (United States). Dept. of Chemistry and Biochemistry
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Perovskite solar cells have recently enabled power conversion efficiency comparable to established technologies such as silicon and cadmium telluride. Ongoing efforts to improve the stability of halide perovskites in ambient air has yielded promising results. However, the presence of toxic heavy element lead (Pb) remains a major concern requiring further attention. Herein, we report three new Pb-free hybrid organic–inorganic perovskite-type halides based on gold (Au), (CH₃NH₃)AuBr₄·H₂O (1), (CH₃NH₃)AuCl₄·H₂O (2), and (CH₃NH₃)AuCl₄ (3). Hydrated compounds 1 and 2 crystallize in a brand-new structure type featuring perovskite-derived 2D layers and 1D chains based on pseudo-octahedral AuX₆ building blocks. In contrast, the novel crystal structure of the solvent-free compound 3 shows an exotic non-perovskite quasi-2D layered structure containing edge- and corner-shared AuCl₆ octahedra. The use of Au metal instead of Pb results in unprecedented low band gaps below 2.5 eV for single-layered metal chlorides and bromides. Moreover, at room temperature the three compounds show a weak blue emission due to the electronic transition between Au-6s and Au-5d, in agreement with the density function theory (DFT) calculation results. These findings are discussed in the context of viability of Au-based halides as alternatives for Pb-based halides for optoelectronic applications.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1545209

Alternate ID(s):: OSTI ID: 1530632

Journal Information:: Chemistry - A European Journal, Journal Name: Chemistry - A European Journal Journal Issue: 42 Vol. 25; ISSN 0947-6539

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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Evidence and detailed study of a second-order phase transition in the (C ₆ H ₁₁ NH ₃ ) ₂ [PbI ₄ ] organic-inorganic hybrid material Yangui, A.; Pillet, S.; Garrot, D. Journal of Applied Physics, Vol. 117, Issue 11 https://doi.org/10.1063/1.4915509	journal	March 2015
High-efficiency perovskite–polymer bulk heterostructure light-emitting diodes Zhao, Baodan; Bai, S.; Kim, Vincent Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.33461	text	January 2018
Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells Yang, Woon Seok; Park, Byung-Wook; Jung, Eui Hyuk Science, Vol. 356, Issue 6345 https://doi.org/10.1126/science.aan2301	journal	June 2017
Thin Films and Solar Cells Based on Semiconducting Two-Dimensional Ruddlesden–Popper (CH ₃ (CH ₂ ) ₃ NH ₃ ) ₂ (CH ₃ NH ₃ ) _{n −1} Sn _n I _{3 n +1} Perovskites Cao, Duyen H.; Stoumpos, Constantinos C.; Yokoyama, Takamichi ACS Energy Letters, Vol. 2, Issue 5 https://doi.org/10.1021/acsenergylett.7b00202	journal	April 2017
Synthesis, crystal structure, absorption properties, photoelectric behavior of organic-inorganic hybrid (CH ₃ NH ₃ ) ₂ CoCl ₄ : Photoelectric Behavior of (CH3NH3)2CoCl4 Yin, Jie; Liu, Xuejing; Fan, Lin Applied Organometallic Chemistry, Vol. 33, Issue 4 https://doi.org/10.1002/aoc.4795	journal	February 2019
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Hybrid Organic–Inorganic Halides (C ₅ H ₇ N ₂ ) ₂ MBr ₄ (M = Hg, Zn) with High Color Rendering Index and High-Efficiency White-Light Emission Yangui, Aymen; Roccanova, Rachel; McWhorter, Timothy M. Chemistry of Materials, Vol. 31, Issue 8 https://doi.org/10.1021/acs.chemmater.9b00537	journal	March 2019
Toxicity of organometal halide perovskite solar cells Babayigit, Aslihan; Ethirajan, Anitha; Muller, Marc Nature Materials, Vol. 15, Issue 3 https://doi.org/10.1038/nmat4572	journal	February 2016
Rapid and robust spatiotemporal dynamics of the first-order phase transition in crystals of the organic-inorganic perovskite (C12H25NH3)2PbI4 Yangui, Aymen; Sy, Mouhamadou; Li, Liang Scientific Reports, Vol. 5, Issue 1 https://doi.org/10.1038/srep16634	journal	November 2015
Yellowish White-Light Emission Involving Resonant Energy Transfer in a New One-Dimensional Hybrid Material: (C ₉ H ₁₀ N ₂ )PbCl ₄ Barkaoui, H.; Abid, H.; Yangui, A. The Journal of Physical Chemistry C, Vol. 122, Issue 42 https://doi.org/10.1021/acs.jpcc.8b06850	journal	September 2018
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

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Lead-Free Perovskites for Lighting and Lasing Applications: A Minireview Ushakova, Elena V.; Cherevkov, Sergei A.; Kuznetsova, Vera A. Materials, Vol. 12, Issue 23 https://doi.org/10.3390/ma12233845	journal	November 2019
Lead-Free Perovskites for Lighting and Lasing Applications: A Minireview Ushakova, Elena V.; Cherevkov, Sergei A.; Kuznetsova, Vera A. Materials, Vol. 12, Issue 23 https://doi.org/10.3390/ma12233845	journal	November 2019
Additive-assisted synthesis and optoelectronic properties of (CH ₃ NH ₃ ) ₄ Bi ₆ I ₂₂ Sharma, Manila; Yangui, Aymen; Lusson, Alain Inorganic Chemistry Frontiers, Vol. 7, Issue 7 https://doi.org/10.1039/c9qi01574d	journal	January 2020

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density functional calculations
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CCDC 1873051: Experimental Crystal Structure Determination Chris, Worley,; Aymen, Yangui,; Rachel, Roccanova, https://doi.org/10.5517/ccdc.csd.cc20w200 The current record is supplemented by this dataset	dataset	January 2019
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Title: (CH3NH3) AuX4·H2O (X=Cl, Br) and (CH3NH3) AuCl4: Low-Band Gap Lead-Free Layered Gold Halide Perovskite Materials

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