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Key Factors Controlling the Large Second Harmonic Generation in Nonlinear Optical Materials.

Xiyue Cheng1, ZhenHua Li1,2, Xin-Tao Wu1

  • 1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter , Chinese Academy of Sciences , Fuzhou 350002 , Fujian , P. R. China.

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Density functional theory (DFT) calculations reveal that while anions contribute significantly to second harmonic generation (SHG) in nonlinear optical (NLO) materials, large metal cations can also be major contributors. Covalent bonding and anion distribution impact SHG responses.

Keywords:
atomic response theoryboratesnonlinear optical materialspartial response functionalsecond harmonic generation

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Area of Science:

  • Materials Science
  • Solid State Chemistry
  • Computational Chemistry

Background:

  • Nonlinear optical (NLO) materials are crucial for technologies like frequency conversion.
  • Understanding the atomic origins of NLO properties, specifically second harmonic generation (SHG), is key to designing new materials.
  • Previous studies have focused on bulk properties, but atomic-level contributions remain an active area of research.

Purpose of the Study:

  • To investigate the SHG responses of various nonisostructural NLO compounds using computational methods.
  • To determine the individual contributions of cations and anions to the total SHG response.
  • To elucidate the factors influencing SHG at the atomic level, such as covalent bonding and anion distribution.

Main Methods:

  • Density functional theory (DFT) calculations were employed to model the electronic structure and NLO properties.
  • Atomic response theory analyses were performed to quantify the contributions of individual atoms (cations and anions) to SHG.
  • The relationship between SHG response and material parameters like polarizability and band gap was explored.

Main Results:

  • Anions contribute 57.4–72.3% and metal cations contribute 9.3–29.7% to the total SHG response across the studied compounds.
  • Individual large metal cations can contribute more to SHG than individual anions.
  • Covalent bonding (e.g., O-B) weakens anion SHG contributions, while cation contributions are influenced by anion distribution and polarization effects.

Conclusions:

  • The SHG response is a complex interplay between cation and anion contributions, significantly influenced by local bonding environments.
  • A new parameter, αsum/(NEg), combining polarizability, atom count, and band gap, is proposed as a useful metric for discovering new NLO materials.
  • This work provides fundamental insights into the origin of SHG, guiding the rational design of advanced NLO materials.