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Lead-free cesium antimony halide perovskites: halide alloying, surfaces, interfaces, and clusters

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Abstract

Lead-free Cs3Sb2X9 (X = Cl, Br, I) perovskites have emerged as eco-friendly alternatives to traditional photovoltaic and optoelectronic materials. This research uses DFT for a comprehensive analysis, bridging knowledge gaps about halide alloying, structural changes, and surface properties on these materials. Analysis of enthalpy of formation and miscibility gap temperature pointed to which solid solutions of \({{\text{Cs}}}_{3}{{\text{Sb}}}_{2}{{\text{X}}}_{9-{\text{n}}}{\mathrm{X^{\prime}}}_{{\text{n}}}\) are more likely to be experimentally obtained. CsX-terminated low-index (1000) and (0001) surfaces present distinct electronic properties, underscoring the importance of surface control during materials preparation in fine-tuning for photovoltaic and photocatalytic applications. The properties of Cs3Sb2X9 nanocrystals were estimated through cluster simulations, shedding light on the role of geometry as a possible contributor to the high photoluminescence observed in previous experimental reports on Cs3Sb2Br9 nanocrystals. The study on halide perovskite interfaces suggested Cs3Sb2Br9|Cs3Sb2I9 for photovoltaics and Cs3Sb2Br9|Cs3Sb2Cl9 for photoluminescence, based on band alignment and electronic structure. Our findings not only advance the fundamental understanding of lead-free Cs3Sb2X9 perovskites but also provide practical guidance for experimentalists in designing cesium antimony halide perovskites with tailored optical and electronic properties. This contributing supports the development of sustainable energy solutions for optoelectronic devices.

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Acknowledgements

This work was supported by the Brazilian funding agencies Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES). We gratefully acknowledge access to various computational resources: Centro Nacional de Supercomputação (CESUP, UFRGS), Laboratório Nacional de Computação Científica (LNCC) and Cloud Credits for Research (AWS/CNPq and CNPq process 407810/2022-6). CVS would like to acknowledge support from Natural Sciences and Engineering Research Council of Canada (NSERC), and the University of Toronto.

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Authors and Affiliations

  1. Programa de Pós-Graduação em Ciência de Materiais, Universidade Federal do Rio Grande do Sul, Porto Alegre, RS, 91501-970, Brazil

    Rogério Almeida Gouvêa & Marcos José Leite Santos

  2. Department of Physics, Federal University of Pelotas, P.O. Box 354, Pelotas, RS, 96010 900, Brazil

    Mário Lúcio Moreira

  3. Department of Materials Science and Engineering and Department of Mechanical and Industrial Engineering, University of Toronto, Toronto, ON, M5S 3E4, Canada

    Chandra Veer Singh

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  1. Rogério Almeida Gouvêa
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  2. Mário Lúcio Moreira
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  4. Marcos José Leite Santos
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Contributions

RAG: conceptualization, methodology, software, data curation, writing—original draft, visualization, investigation, writing review & editing. MLM and CVS: conceptualization, methodology, visualization, investigation, writing—review & editing. MJLS: conceptualization, methodology, visualization, investigation, writing—review & editing, funding acquisition.

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Correspondence to Rogério Almeida Gouvêa or Marcos José Leite Santos.

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Gouvêa, R.A., Moreira, M.L., Singh, C.V. et al. Lead-free cesium antimony halide perovskites: halide alloying, surfaces, interfaces, and clusters. J Mater Sci 59, 142–160 (2024). https://doi.org/10.1007/s10853-023-09228-2

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  • DOI: https://doi.org/10.1007/s10853-023-09228-2

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