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Updated: Feb 20, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Bonding Character as a Descriptor for Huang-Rhys Factors in Optically Active Defects.

Fatimah Habis1,2, Yuanxi Wang1

  • 1Department of Physics, University of North Texas, Denton, Texas 76207, United States.

The Journal of Physical Chemistry Letters
|February 19, 2026
PubMed
Summary
This summary is machine-generated.

We developed a new orbital-based descriptor to efficiently estimate electron-phonon coupling (Huang-Rhys factors) for defects. This method simplifies calculations for quantum applications like qubits and quantum emitters.

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Area of Science:

  • Materials Science
  • Quantum Computing
  • Solid-State Physics

Background:

  • Electron-phonon coupling, quantified by Huang-Rhys (HR) factors, governs defect excited-state dynamics.
  • Accurate HR factor calculation is computationally intensive and lacks design principles.
  • Defects with specific HR factors are crucial for quantum technologies like qubits and quantum emitters.

Purpose of the Study:

  • To develop an efficient and rational method for estimating HR factors.
  • To enable high-throughput screening of defects for quantum applications.
  • To circumvent complex excited-state relaxation and phonon calculations.

Main Methods:

  • Developed an orbital-based descriptor using ground-state density functional theory.
  • Quantified the descriptor using crystal orbital Hamilton populations.
  • Employed a ground-state deformation technique to estimate HR factors.

Main Results:

  • Successfully rationalized and efficiently estimated HR factors for hBN defects and the diamond NV- center.
  • Demonstrated that the descriptor circumvents the need for excited-state relaxation and full phonon calculations.
  • Established a link between orbital bonding character and electron-phonon coupling.

Conclusions:

  • The orbital-based descriptor provides a rational design principle for HR factors.
  • This method significantly reduces computational cost for determining defect properties.
  • The approach is promising for high-throughput computational screening of materials for spin qubits and single-photon emitters.