Rational Design of Low-Dimensional Hybrid Organic/Inorganic Interfaces for Enhanced Second-Harmonic GenerationNew

This paper addresses the challenge of engineering second-harmonic generation in hybrid interfaces formed by push-pull organic molecules physisorbed on two-dimensional semiconductors. The researchers develop a physics-informed computational screening framework that decomposes the effective second-order nonlinear response to handle the phase-sensitive interference between adlayer and substrate contributions. This approach enables rational design and optimization of macroscopic nonlinear optical response for interface engineering applications in photonics and optoelectronics.