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Elucidating the non-covalent interactions that trigger interdigitation in lead-halide layered hybrid perovskites

Arthur Maufort, Jesus Cerda, Kristof Van Hecke (UGent) , Davy Deduytsche (UGent) , Arne Verding, Bart Ruttens, Wei Li, Christophe Detavernier (UGent) , Laurence Lutsen, Claudio Quarti, et al.
(2024) INORGANIC CHEMISTRY. 63(12). p.5568-5579
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Abstract
Two-dimensional (2D) hybrid organic-inorganic perovskites constitute a versatile class of materials applied to a variety of optoelectronic devices. These materials are composed of alternating layers of inorganic lead halide octahedra and organic ammonium cations. Most perovskite research studies so far have focused on organic sublattices based on phenethylammonium and alkylammonium cations, which are packed by van der Waals cohesive forces. Here, we report a more complex organic sublattice containing benzotriazole-based ammonium cations packed through interdigitated pi-pi stacking and hydrogen bonding. Single crystals and thin films of four perovskite derivatives are studied in depth with optical spectroscopy and X-ray diffraction, supported by density-functional theory calculations. We quantify the lattice stabilization of interdigitation, dipole-dipole interactions, and inter- as well as intramolecular hydrogen bonding. Furthermore, we investigate the driving force behind interdigitation by defining a steric occupancy factor sigma and tuning the composition of the organic and inorganic sublattice. We relate the phenomenon of interdigitation to the available lattice space and to weakened hydrogen bonding to the inorganic octahedra. Finally, we find that the stabilizing interactions in the organic sublattice slightly improve the thermal stability of the perovskite. This work sheds light on the design rules and structure-property relationships of 2D layered hybrid perovskites.
Keywords
PHASE-TRANSITIONS, OPTICAL-PROPERTIES, (CNH2N+1NH3)(2)PBI4, HYDROGEN

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Citation

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MLA
Maufort, Arthur, et al. “Elucidating the Non-Covalent Interactions That Trigger Interdigitation in Lead-Halide Layered Hybrid Perovskites.” INORGANIC CHEMISTRY, vol. 63, no. 12, 2024, pp. 5568–79, doi:10.1021/acs.inorgchem.3c04536.
APA
Maufort, A., Cerda, J., Van Hecke, K., Deduytsche, D., Verding, A., Ruttens, B., … Van Gompel, W. T. M. (2024). Elucidating the non-covalent interactions that trigger interdigitation in lead-halide layered hybrid perovskites. INORGANIC CHEMISTRY, 63(12), 5568–5579. https://doi.org/10.1021/acs.inorgchem.3c04536
Chicago author-date
Maufort, Arthur, Jesus Cerda, Kristof Van Hecke, Davy Deduytsche, Arne Verding, Bart Ruttens, Wei Li, et al. 2024. “Elucidating the Non-Covalent Interactions That Trigger Interdigitation in Lead-Halide Layered Hybrid Perovskites.” INORGANIC CHEMISTRY 63 (12): 5568–79. https://doi.org/10.1021/acs.inorgchem.3c04536.
Chicago author-date (all authors)
Maufort, Arthur, Jesus Cerda, Kristof Van Hecke, Davy Deduytsche, Arne Verding, Bart Ruttens, Wei Li, Christophe Detavernier, Laurence Lutsen, Claudio Quarti, Dirk Vanderzande, David Beljonne, and Wouter T. M. Van Gompel. 2024. “Elucidating the Non-Covalent Interactions That Trigger Interdigitation in Lead-Halide Layered Hybrid Perovskites.” INORGANIC CHEMISTRY 63 (12): 5568–5579. doi:10.1021/acs.inorgchem.3c04536.
Vancouver
1.
Maufort A, Cerda J, Van Hecke K, Deduytsche D, Verding A, Ruttens B, et al. Elucidating the non-covalent interactions that trigger interdigitation in lead-halide layered hybrid perovskites. INORGANIC CHEMISTRY. 2024;63(12):5568–79.
IEEE
[1]
A. Maufort et al., “Elucidating the non-covalent interactions that trigger interdigitation in lead-halide layered hybrid perovskites,” INORGANIC CHEMISTRY, vol. 63, no. 12, pp. 5568–5579, 2024.
@article{01HZKSM2NF624QY7S0V20ADS30,
  abstract     = {{Two-dimensional (2D) hybrid organic-inorganic perovskites constitute a versatile class of materials applied to a variety of optoelectronic devices. These materials are composed of alternating layers of inorganic lead halide octahedra and organic ammonium cations. Most perovskite research studies so far have focused on organic sublattices based on phenethylammonium and alkylammonium cations, which are packed by van der Waals cohesive forces. Here, we report a more complex organic sublattice containing benzotriazole-based ammonium cations packed through interdigitated pi-pi stacking and hydrogen bonding. Single crystals and thin films of four perovskite derivatives are studied in depth with optical spectroscopy and X-ray diffraction, supported by density-functional theory calculations. We quantify the lattice stabilization of interdigitation, dipole-dipole interactions, and inter- as well as intramolecular hydrogen bonding. Furthermore, we investigate the driving force behind interdigitation by defining a steric occupancy factor sigma and tuning the composition of the organic and inorganic sublattice. We relate the phenomenon of interdigitation to the available lattice space and to weakened hydrogen bonding to the inorganic octahedra. Finally, we find that the stabilizing interactions in the organic sublattice slightly improve the thermal stability of the perovskite. This work sheds light on the design rules and structure-property relationships of 2D layered hybrid perovskites.}},
  author       = {{Maufort, Arthur and  Cerda, Jesus and Van Hecke, Kristof and Deduytsche, Davy and  Verding, Arne and  Ruttens, Bart and  Li, Wei and Detavernier, Christophe and  Lutsen, Laurence and  Quarti, Claudio and  Vanderzande, Dirk and  Beljonne, David and  Van Gompel, Wouter T. M.}},
  issn         = {{0020-1669}},
  journal      = {{INORGANIC CHEMISTRY}},
  keywords     = {{PHASE-TRANSITIONS,OPTICAL-PROPERTIES,(CNH2N+1NH3)(2)PBI4,HYDROGEN}},
  language     = {{eng}},
  number       = {{12}},
  pages        = {{5568--5579}},
  title        = {{Elucidating the non-covalent interactions that trigger interdigitation in lead-halide layered hybrid perovskites}},
  url          = {{http://doi.org/10.1021/acs.inorgchem.3c04536}},
  volume       = {{63}},
  year         = {{2024}},
}
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