ArticleFrontiers of optoelectronics2021
Material exploration via designing spatial arrangement of octahedral units: a case study of lead halide perovskites.
Article in Frontiers of optoelectronics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Recent Advances in Cation-Engineered AResearch (Washington, D.C.) · 2026Review
- Recent Progress in Lanthanide-Doped Inorganic Perovskite Nanocrystals and Nanoheterostructures: A Future Vision of Bioimaging.Nanomaterials (Basel, Switzerland) · 2022Review
- Beyond the Phase Segregation: Probing the Irreversible Phase Reconstruction of Mixed-Halide Perovskites.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2022Article
- Advances and Challenges in Two-Dimensional Organic-Inorganic Hybrid Perovskites Toward High-Performance Light-Emitting Diodes.Nano-micro letters · 2021Review
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Abstract
Halide perovskites have attracted tremendous attention as semiconducting materials for various optoelectronic applications. The functional metal-halide octahedral units and their spatial arrangements play a key role in the optoelectronic properties of these materials. At present, most of the efforts for material exploration focus on substituting the constituent elements of functional octahedral units, whereas designing the spatial arrangement of the functional units has received relatively little consideration. In this work, via a global structure search based on density functional theory (DFT), we discovered a metastable three-dimensional honeycomb-like perovskite structure with the functional octahedral units arranged through mixed edge- and corner-sharing. We experimentally confirmed that the honeycomb-like perovskite structure can be stabilized by divalent molecular cations with suitable size and shape, such as 2,2'-bisimidazole (BIM). DFT calculations and experimental characterizations revealed that the honeycomb-like perovskite with the formula of BIMPb
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