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Colors and Magnetism03:02

Colors and Magnetism

Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human eye.

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Dopant-driven photonic nonlinear optical responses in Mg4O3 electrides.

Sabir Ali Siddique1,2, Rabia Bashir2, Muntaha Abid2

  • 1School of Chemistry and Chemical Engineering, Shandong University Jinan-250100 China bilal.siddique@sdu.edu.cn.

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|July 13, 2026
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Summary

Alkali halide doping significantly enhances the nonlinear optical (NLO) properties of Mg4O3 electrides, boosting photonics and laser technologies. This research optimizes NLO tuning through dopant chemistry and positional engineering for advanced optoelectronic applications.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Quantum Chemistry

Background:

  • Electrides show promise for nonlinear optical (NLO) materials in photonics and laser technologies.
  • Precise control over their optoelectronic properties is a significant challenge.
  • Mg4O3 serves as a promising host material for developing novel NLO applications.

Purpose of the Study:

  • To systematically design and characterize pristine and alkali metal halide-doped Mg4O3 electrides.
  • To investigate the impact of dopant integration on electronic structure and NLO properties.
  • To explore dopant chemistry and positional engineering for tuning NLO responses.

Main Methods:

  • Density Functional Theory (DFT) and time-dependent DFT were employed for systematic design and characterization.
  • Calculations focused on electronic restructuring, HOMO-LUMO gap, charge-transfer characteristics, and orbital redistribution.
  • Static and dynamic NLO responses, including hyperpolarizability and electro-optic effects, were evaluated.

Main Results:

  • Dopant integration reduced the HOMO-LUMO gap and enhanced charge-transfer characteristics.
  • Static first hyperpolarizability (β) surged over 3-fold upon doping, peaking at 2.87 × 10^4 a.u. for KCl@Mg4O3-p1.
  • Dynamic NLO responses, such as the electro-optic Pockels effect (EOPE) and second-harmonic generation (SHG), were markedly enhanced, with NaF@Mg4O3-p1 showing the highest EOPE (50063 a.u.) and NaCl@Mg4O3-p1 exhibiting the strongest SHG (1,201,472 a.u.).

Conclusions:

  • Alkali halide doping and positional engineering are effective strategies for tuning the NLO properties of Mg4O3 electrides.
  • Doped Mg4O3 electrides exhibit significantly enhanced static and dynamic NLO responses.
  • These findings position Mg4O3 electrides as leading candidates for next-generation optoelectronic applications.