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Steric engineering of metal-halide perovskites with tunable optical band gaps

Author

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  • Marina R. Filip

    (University of Oxford, Parks Road)

  • Giles E. Eperon

    (University of Oxford, Clarendon Laboratory, Parks Road)

  • Henry J. Snaith

    (University of Oxford, Clarendon Laboratory, Parks Road)

  • Feliciano Giustino

    (University of Oxford, Parks Road)

Abstract

Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar cells based on metal-organic halide perovskites have rapidly gained prominence as a disruptive technology. An attractive feature of perovskite absorbers is the possibility of tailoring their properties by changing the elemental composition through the chemical precursors. In this context, rational in silico design represents a powerful tool for mapping the vast materials landscape and accelerating discovery. Here we show that the optical band gap of metal-halide perovskites, a key design parameter for solar cells, strongly correlates with a simple structural feature, the largest metal–halide–metal bond angle. Using this descriptor we suggest continuous tunability of the optical gap from the mid-infrared to the visible. Precise band gap engineering is achieved by controlling the bond angles through the steric size of the molecular cation. On the basis of these design principles we predict novel low-gap perovskites for optimum photovoltaic efficiency, and we demonstrate the concept of band gap modulation by synthesising and characterising novel mixed-cation perovskites.

Suggested Citation

  • Marina R. Filip & Giles E. Eperon & Henry J. Snaith & Feliciano Giustino, 2014. "Steric engineering of metal-halide perovskites with tunable optical band gaps," Nature Communications, Nature, vol. 5(1), pages 1-9, December.
  • Handle: RePEc:nat:natcom:v:5:y:2014:i:1:d:10.1038_ncomms6757
    DOI: 10.1038/ncomms6757
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    Cited by:

    1. Xinchen Dai & Pramod Koshy & Charles Christopher Sorrell & Jongchul Lim & Jae Sung Yun, 2020. "Focussed Review of Utilization of Graphene-Based Materials in Electron Transport Layer in Halide Perovskite Solar Cells: Materials-Based Issues," Energies, MDPI, vol. 13(23), pages 1-24, December.
    2. Feng Ke & Jiejuan Yan & Shanyuan Niu & Jiajia Wen & Ketao Yin & Hong Yang & Nathan R. Wolf & Yan-Kai Tzeng & Hemamala I. Karunadasa & Young S. Lee & Wendy L. Mao & Yu Lin, 2022. "Cesium-mediated electron redistribution and electron-electron interaction in high-pressure metallic CsPbI3," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    3. Peisheng Cao & Haoyue Zheng & Peng Wu, 2022. "Multicolor ultralong phosphorescence from perovskite-like octahedral α-AlF3," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
    4. Naveen Kumar Elumalai & Md Arafat Mahmud & Dian Wang & Ashraf Uddin, 2016. "Perovskite Solar Cells: Progress and Advancements," Energies, MDPI, vol. 9(11), pages 1-20, October.
    5. Weilun Li & Mengmeng Hao & Ardeshir Baktash & Lianzhou Wang & Joanne Etheridge, 2023. "The role of ion migration, octahedral tilt, and the A-site cation on the instability of Cs1-xFAxPbI3," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
    6. Shuo Wang & Qian Zhao & Abhijit Hazarika & Simiao Li & Yue Wu & Yaxin Zhai & Xihan Chen & Joseph M. Luther & Guoran Li, 2023. "Thermal tolerance of perovskite quantum dots dependent on A-site cation and surface ligand," Nature Communications, Nature, vol. 14(1), pages 1-12, December.

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