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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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sp3d and sp3d 2 Hybridization
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Extracting Knowledge of 2D-Hybrid Halide Perovskite Materials: A Data Mining Approach.

Guadalupe Castro1, Miriam Pescador-Rojas2, Joel Ireta1

  • 1Departamento de Química, Universidad Autónoma Metropolitana-Iztapalapa, Ciudad de México, Mexico.

Chemistryopen
|March 12, 2026
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Summary

Data mining reveals key relationships between the structure and bandgap of 2D-hybrid halide perovskites, crucial for green energy applications. Aromatic cations, for instance, are linked to specific bandgap ranges, aiding material design.

Keywords:
bandgapdata miningperovskitesemiconductors

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Chemistry

Background:

  • 2D-hybrid halide perovskites possess excellent optical properties, making them promising for green energy technologies.
  • Understanding structure-property relationships is vital for optimizing perovskite performance.

Purpose of the Study:

  • To employ data mining techniques to uncover correlations between geometric features, composition, and the bandgap of 2D-hybrid halide perovskites.
  • To identify specific structural parameters influencing the optoelectronic properties of these materials.

Main Methods:

  • Utilized data mining algorithms to analyze a dataset of 2D-hybrid halide perovskites.
  • Extracted patterns connecting cation chemistry, interlayer spacing, and perovskite phase with bandgap energy.

Main Results:

  • Identified relationships between organic spacer cation properties and bandgap, including halogen-nitrogen distance.
  • Established connections between cation type, interlayer distance, and perovskite layer phase.
  • Found that aromatic cations correlate with bandgaps in the 2.2–2.4 eV range.

Conclusions:

  • Data mining effectively extracts valuable structure-property insights from perovskite data.
  • The findings provide a foundation for the rational design of novel 2D-hybrid halide perovskites with tailored bandgaps for energy applications.