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PreprintCC BYChemRxiv

Polymorphous Structural Landscapes Drive Broadband Optical Response in Water-Stable Mixed-Halide Antiperovskites

  • Sahiba Bano1,2
  • Ghita Khatiri1,2
  • Mitisha Jain3
  • Prince Sharma4,5
  • Saurabh Saini6,7
  • Byeongchan Lee8,9
  • Young Woo Choi8
  • Zhenglu Li9
  • Rajiv Kumar Singh10,11
  • Soumitra Satapathi6,7,12
  • Satoshi Ishii13
  • Marios Zacharias3
1 more authors
  • Francisco Palazon1,2
13 affiliations
  1. 1Multifunctional Inorganic Materials Group
  2. 2Universidad Politécnica de Cartagena
  3. 3Computation-based Science and Technology Research Center, The Cyprus Institute, Aglantzia
  4. 4Department of Electrotechnology
  5. 5Czech Technical University in Prague
  6. 6Department of Physics
  7. 7Indian Institute of Technology Roorkee
  8. 8Department of Physics, Sogang University, Seoul 04107, Korea
  9. 9Mork Family Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089, USA
  10. 10Academy of Scientific and Innovative Research (AcSIR), Training and Development Complex, CSIR Campus, CSIR Rd, Tharamani, Chennai, Tamil Nadu 600113, India
  11. 11CSIR-National Physical Laboratory
  12. 12Center for Sustainable Energy, Indian Institute of Technology Roorkee, Roorkee, Uttarakhand-247667, India
  13. 13National Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki, Japan, 305-0044
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Abstract

Silver chalcohalide antiperovskites have emerged as low-toxicity semiconductors with strong near-infrared absorption, although their unusual composition-dependent optical properties, including inverse bandgap bowing, remain poorly understood. Here, Ag3SI1-xBrx solid solutions were synthesized by a solvent-free mechanochemical route and investigated by structural and optical characterization, ultrafast spectroscopy, and first-principles calculations. While all compositions retain an average cubic Pm-3m structure and exhibit a Vegard-like lattice contraction with increasing Br content, strongly nonlinear optical behavior and multiple absorption onsets are observed. First principles calculations reveal that these alloys are more appropriately described by an ensemble of electronically distinct low-energy configurations arising from an underlying polymorphous energy landscape. This configurational diversity redistributes band-edge spectral weight, enables quasi-direct transitions at Γ, and provides a microscopic explanation for the broadband absorption and anomalous bandgap evolution. Transient absorption spectroscopy further supports the presence of different compositiondependent electronic environments and reveals prolonged carrier lifetimes for mixed-halides, consistent with alloy-disorder-induced localization. From an applicative perspective, these materials show remarkable water stability and efficient photothermal energy conversion enabling their use in a proof-of-concept solar water evaporation setup. These findings establish Ag3SI1-xBrx antiperovskites as water-stable, low-toxicity, broadband-absorbing materials and demonstrate the importance of polymorphous local structure in governing their optical response.

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Cite

BibTeXRIS
BibTeX
@misc{bano2026polymorphous,
  title = {{Polymorphous Structural Landscapes Drive Broadband Optical Response in Water-Stable Mixed-Halide Antiperovskites}},
  author = {Sahiba Bano and Ghita Khatiri and Mitisha Jain and Prince Sharma and Saurabh Saini and Byeongchan Lee and Young Woo Choi and Zhenglu Li and Rajiv Kumar Singh and Soumitra Satapathi and Satoshi Ishii and Marios Zacharias and Francisco Palazon},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008906/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008906/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Polymorphous Structural Landscapes Drive Broadband Optical Response in Water-Stable Mixed-Halide Antiperovskites
AU  - Sahiba Bano
AU  - Ghita Khatiri
AU  - Mitisha Jain
AU  - Prince Sharma
AU  - Saurabh Saini
AU  - Byeongchan Lee
AU  - Young Woo Choi
AU  - Zhenglu Li
AU  - Rajiv Kumar Singh
AU  - Soumitra Satapathi
AU  - Satoshi Ishii
AU  - Marios Zacharias
AU  - Francisco Palazon
PY  - 2026
DA  - 2026/09/16
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008906/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008906/v1
AB  - Silver chalcohalide antiperovskites have emerged as low-toxicity semiconductors with strong near-infrared absorption, although their unusual composition-dependent optical properties, including inverse bandgap bowing, remain poorly understood. Here, Ag3SI1-xBrx solid solutions were synthesized by a solvent-free mechanochemical route and investigated by structural and optical characterization, ultrafast spectroscopy, and first-principles calculations. While all compositions retain an average cubic Pm-3m structure and exhibit a Vegard-like lattice contraction with increasing Br content, strongly nonlinear optical behavior and multiple absorption onsets are observed. First principles calculations reveal that these alloys are more appropriately described by an ensemble of electronically distinct low-energy configurations arising from an underlying polymorphous energy landscape. This configurational diversity redistributes band-edge spectral weight, enables quasi-direct transitions at Γ, and provides a microscopic explanation for the broadband absorption and anomalous bandgap evolution. Transient absorption spectroscopy further supports the presence of different compositiondependent electronic environments and reveals prolonged carrier lifetimes for mixed-halides, consistent with alloy-disorder-induced localization. From an applicative perspective, these materials show remarkable water stability and efficient photothermal energy conversion enabling their use in a proof-of-concept solar water evaporation setup. These findings establish Ag3SI1-xBrx antiperovskites as water-stable, low-toxicity, broadband-absorbing materials and demonstrate the importance of polymorphous local structure in governing their optical response.
ER  -