Engineering C₆₀‖B₆₀ heterostructure for high performance electro-optic response: a theoretical performance study

Area of Science:

• Materials Science
• Condensed Matter Physics
• Photonics

Background:

• Designing materials with advanced electronic and nonlinear optical (NLO) properties is crucial for modern photonics.
• Existing materials like lithium niobate serve as benchmarks but have limitations.

Purpose of the Study:

• To introduce and investigate a novel C60‖B60 van der Waals heterostructure for its electro-optical (EO) potential.
• To explore its performance as a theoretical boundary for EO materials.

Main Methods:

• First-principles calculations based on many-body perturbation theory.
• Analysis of electronic structure, dielectric anisotropy, and interfacial electronic states using maximally-localized Wannier functions.

Main Results:

• Predicted colossal second-order NLO susceptibility and an unprecedented EO coefficient (~30,000 pm V⁻¹).
• The material exhibits a direct-gap semiconductor nature with significant dielectric anisotropy (εyy/εzz ≈ 65).
• Identification of 58 symmetry-breaking interfacial electronic states responsible for the enhanced EO effect, with >99.9% electronic origin.

Conclusions:

• The C60‖B60 heterostructure represents a promising platform for next-generation nonlinear photonics.
• Its unique electronic interface enables ultrafast switching capabilities.
• Provides guidelines for quantum-mechanical design of functional 2D materials.