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Conical Intersections at the Nanoscale: Molecular Ideas for Materials.

Benjamin G Levine1, Michael P Esch1, B Scott Fales2,3

  • 1Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA;

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|January 12, 2019
PubMed
Summary

Conical intersections, crucial in molecular chemistry, are now key to understanding nonradiative recombination in semiconductor nanomaterials. Defects can induce these intersections, limiting optoelectronic device efficiency.

Keywords:
ab initiononadiabatic molecular dynamicsnonradiative recombinationphotoluminescencequantum dotsemiconductor nanocrystal

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Area of Science:

  • Theoretical chemistry and materials science
  • Nanoscience and optoelectronics

Background:

  • Conical intersections are vital for predicting nonradiative processes in molecules.
  • Nonradiative recombination in semiconductor nanomaterials hinders optoelectronic applications.

Purpose of the Study:

  • To review recent advances in theoretically studying conical intersections in semiconductor nanomaterials.
  • To highlight the role of material defects in inducing conical intersections and nonradiative recombination pathways.

Main Methods:

  • Introduction to conical intersections and their relevance.
  • Discussion of theoretical methods, computational tools, and chemical intuition for prediction.
  • Illustrative examples in various nanomaterials.

Main Results:

  • Specific material defects can induce conical intersections between electronic states.
  • These defect-induced conical intersections provide pathways for nonradiative recombination.
  • Conical intersections are significant for understanding and improving nanoscience applications.

Conclusions:

  • Theoretical studies of conical intersections are crucial for advancing semiconductor nanomaterials.
  • Addressing defect-induced conical intersections can enhance optoelectronic efficiencies.
  • Further research is needed to overcome challenges and explore opportunities in this field.