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PNO: a promising deep-UV nonlinear optical material with the largest second harmonic generation effect.

Congwei Xie1, Abudukadi Tudi2, Artem R Oganov1

  • 1Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 121205, Russian Federation. cwxie@ms.xjb.ac.cn.

Chemical Communications (Cambridge, England)
|October 24, 2022
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Summary

Researchers discovered a new polar unit, [PN2O2], leading to the predicted material PNO. PNO shows strong deep-ultraviolet nonlinear optical properties and excellent stability, making it a promising candidate for advanced optical applications.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Optoelectronics

Background:

  • Nonlinear optical (NLO) materials are crucial for optical applications.
  • Deep-ultraviolet (deep-UV) NLO materials are sought after for their unique properties.
  • Existing deep-UV NLO materials often face limitations in performance or stability.

Purpose of the Study:

  • To identify novel deep-UV nonlinear optically active units.
  • To predict and evaluate new compounds for deep-UV NLO applications.
  • To explore materials with enhanced second harmonic generation (SHG) coefficients and robust properties.

Main Methods:

  • Theoretical prediction and computational analysis of material properties.
  • Identification of the polar [PN2O2] tetrahedron as a key NLO-active unit.
  • Evaluation of the predicted compound PNO for its NLO coefficients, mechanical, and thermal stability.

Main Results:

  • The polar tetrahedron [PN2O2] was identified as a new deep-UV NLO active unit.
  • A thermodynamically stable compound, PNO, was predicted, composed of [PN2O2] units.
  • PNO exhibits the strongest SHG coefficient among known deep-UV materials, approximately six times that of KH2PO4 (KDP).
  • PNO demonstrates good mechanical and thermal properties due to its 3D connectivity.

Conclusions:

  • PNO is a promising candidate for deep-UV nonlinear optical applications.
  • The polar [PN2O2] unit offers a new design strategy for deep-UV NLO materials.
  • PNO presents a viable alternative to existing non-π-conjugated deep-UV NLO materials.