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Facet Engineering in Halide Perovskite Nanocrystals for Modulating Energy-Level Alignment and Emission Behavior.

Dhritismita Sarma1, Arup Mahata1

  • 1Department of Chemistry, Indian Institute of Technology Hyderabad, Sangareddy, Kandi, Telangana 502284, India.

ACS Nano
|December 26, 2025
PubMed
Summary

Facet engineering of halide perovskite nanocrystals (HPNs) significantly tunes their optoelectronic properties by altering surface potentials. This study reveals how facet truncation impacts energy levels and emission, crucial for optoelectronic device design.

Keywords:
density functional theory (DFT)emission characteristicsenergy-level positionfacet engineeringhalide perovskite nanocrystals (HPNs)optoelectronic properties

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Area of Science:

  • Materials Science
  • Nanotechnology
  • Solid State Physics

Background:

  • Halide perovskite nanocrystals (HPNs) exhibit excellent optoelectronic properties like high photoluminescence quantum yield (PLQY) and defect tolerance.
  • Facet engineering of nanocrystals (NCs) is key to optimizing their electronic and energetic behaviors.
  • Modeling faceted NCs is complex due to uneven surface potentials, hindering structure-property understanding.

Purpose of the Study:

  • To systematically investigate the impact of facet engineering on the energy-level alignment and emission behavior of CsPbBr3 NCs.
  • To compare the optoelectronic properties of faceted NCs with surface slabs using advanced electronic structure calculations.
  • To establish a realistic atomistic structure-property correlation for HPNs.

Main Methods:

  • Utilized state-of-the-art electronic structure calculations.
  • Performed systematic investigation of facet engineering in CsPbBr3 NCs.
  • Conducted a comparative analysis between faceted NCs and surface slabs.

Main Results:

  • Work function tuning was significantly higher in faceted NCs (up to 2.20 eV) compared to slabs (up to 1.42 eV).
  • Facet tuning induced a shift from localized self-trapped exciton (STE)-like to non-STE-like electron-hole pair formation.
  • Highly faceted NCs (cuboctahedra, decahedra) exhibited increased nonradiative recombination compared to less faceted hexahedron shapes.

Conclusions:

  • Facet engineering offers a powerful strategy to modulate the energy-level positions and emission behavior of HPNs.
  • The degree of facet unsaturation directly influences the electronic and optical properties.
  • This work provides a comprehensive understanding for designing HPNs for diverse optoelectronic applications.