ArticleACS nano2025
Structure Prediction of Ionic Epitaxial Interfaces with Ogre Demonstrated for Colloidal Heterostructures of Lead Halide Perovskites.
Article in ACS nano, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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6 citing papers in PubMed.
- Structure Prediction of Organic/Inorganic Interfaces with Genarris.Journal of chemical theory and computation · 2026Article
- Synthesis, Properties, and Applications of Morphology-Controlled Perovskite Quantum Dots.ACS applied optical materials · 2026Review
- Atomically Precise Ruddlesden-Popper Faults Induced Enhanced Emission in Ligand Stabilized Mixed Halide Perovskites.Advanced materials (Deerfield Beach, Fla.) · 2025Article
- Core@Shell AgBr@CsPbBrJournal of the American Chemical Society · 2025Article
- Synthesis, Growth Mechanism, and Photocatalytic Properties of Metallic-Bi/BiACS materials letters · 2025Article
- Breaking the Boundaries of the Goldschmidt Tolerance Factor with Ethylammonium Lead Iodide Perovskite Nanocrystals.ACS nano · 2025Article
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4 authors.
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Abstract
Colloidal epitaxial heterostructures are nanoparticles composed of two different materials connected at an interface, which can exhibit properties different from those of their individual components. Combining dissimilar materials offers exciting opportunities to create a wide variety of functional heterostructures. However, assessing structural compatibility─the main prerequisite for epitaxial growth─is challenging when pairing complex materials with different lattice parameters and crystal structures. This complicates both the selection of target heterostructures for synthesis and the assignment of interface models when new heterostructures are obtained. Here, we demonstrate Ogre as a powerful tool to accelerate the design and characterization of colloidal heterostructures. To this end, we implemented developments tailored for the high-efficiency prediction of epitaxial interfaces between ionic/polar materials, which encompass most colloidal semiconductors. These include the use of pre-screening candidate models based on charge balance at the interface and the use of a classical potential for fast energy evaluations, with parameters automatically calculated based on the input bulk structures. These developments are validated for perovskite-based CsPbBr
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