Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites - Archive ouverte HAL
Article Dans Une Revue Physical Review Materials Année : 2018

Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites

Résumé

Low-cost chemical engineering of two-dimensional layered hybrid halide perovskite structures allows for the design of hybrid semiconductor quantum wells with tailored room-temperature excitonic optical absorption, emission, and charge carrier transport properties. Here density functional theory and the Bethe-Salpeter equation are used to predict the electronic structure and optical response of layered perovskites with two representative single-ring conjugated organic spacers, ammonium-propyl-imidazole (API) and 2-phenethylammonium (PEA). The inorganic perovskite quantum well properties are further tuned by analyzing the effect of halogen (X = I, Br, Cl) substitution. We found that visible light absorption occurs primarily within the perovskite layer and that UV light absorption induces partial electron-hole separation between layers. In addition, a strong exciton binding energy and influence on absorption spectrum is found by solving the Bethe-Salpeter equation. Our results suggest that further engineering is necessary beyond the single-ring limit, by introducing more conjugated rings and/or heavier nuclei into the organic spacer. This is a promising future direction to achieve photoinduced charge separation and more generally hybrid heterostructures with attractive optoelectronic properties.
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Dates et versions

hal-01908196 , version 1 (23-11-2018)

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Joshua Leveillee, Claudine Katan, Liujiang Zhou, Aditya D Mohite, Jacky Even, et al.. Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites. Physical Review Materials, 2018, 2 (10), pp.105406. ⟨10.1103/PhysRevMaterials.2.105406⟩. ⟨hal-01908196⟩
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