The development of broadband emitters based on metal halide perovskites (MHPs) requires the elucidation of structure-emission property correlations. Herein, we report a combined experimental and theoretical study on a series of novel low-dimensional lead chloride perovskites, including ditopic aromatic cations. Synthesized lead chloride perovskites and their bromide analogues show both narrow and broad photoluminescence emission properties as a function of their cation and halide nature. Structural analysis shows a correlation between the rigidity of the ditopic cations and the lead halide octahedral distortions. Density functional theory calculations reveal, in turn, the pivotal role of octahedral distortions in the formation of self-trapped excitons, which are responsible for the insurgence of broad emission and large Stokes shifts together with a contribution of halide vacancies. For the considered MHP series, the use of conventional octahedral distortion parameters allows us to nicely describe the trend of emission properties, thus providing a solid guide for further materials design.

Origin of Broad Emission Induced by Rigid Aromatic Ditopic Cations in Low-Dimensional Metal Halide Perovskites / Morana Marta, Kaiser Waldemar, Chiara Rossella, Albini Benedetta, Meggiolaro Daniele, Mosconi Edoardo, Galinetto Pietro, De Angelis Filippo, Malavasi Lorenzo. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - ELETTRONICO. - 14:(2023), pp. 35.7860-35.7868. [10.1021/acs.jpclett.3c01872]

Origin of Broad Emission Induced by Rigid Aromatic Ditopic Cations in Low-Dimensional Metal Halide Perovskites

Morana Marta;
2023

Abstract

The development of broadband emitters based on metal halide perovskites (MHPs) requires the elucidation of structure-emission property correlations. Herein, we report a combined experimental and theoretical study on a series of novel low-dimensional lead chloride perovskites, including ditopic aromatic cations. Synthesized lead chloride perovskites and their bromide analogues show both narrow and broad photoluminescence emission properties as a function of their cation and halide nature. Structural analysis shows a correlation between the rigidity of the ditopic cations and the lead halide octahedral distortions. Density functional theory calculations reveal, in turn, the pivotal role of octahedral distortions in the formation of self-trapped excitons, which are responsible for the insurgence of broad emission and large Stokes shifts together with a contribution of halide vacancies. For the considered MHP series, the use of conventional octahedral distortion parameters allows us to nicely describe the trend of emission properties, thus providing a solid guide for further materials design.
2023
14
7860
7868
Morana Marta, Kaiser Waldemar, Chiara Rossella, Albini Benedetta, Meggiolaro Daniele, Mosconi Edoardo, Galinetto Pietro, De Angelis Filippo, Malavasi Lorenzo
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1329372
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