2022 journal article

Prediction of Large Second Harmonic Generation in the Metal-Oxide/Organic Hybrid Compound CuMoO3(p2c)

Symmetry.

By: T. Yang*, X. Huang*, X. Cheng*, P. Maggard n, M. Whangbo n, C. Luan*, S. Deng*

co-author countries: China 🇨🇳 United States of America 🇺🇸
author keywords: nonlinear optical material; noncentrosymmetric; MOF; atom response theory; DFT calculation
Source: ORCID
Added: April 19, 2022

Noncentrosymmetric hybrid framework (HF) materials are an important system in discovering new practical second-order nonlinear optical materials. We calculated the second harmonic generation (SHG) response of a noncentrosymmetric (NCS) organic–inorganic HF compound, CuMoO3(p2c) (p2c = pyrazine-2-carboxylate) to find that it exhibits the largest SHG response among all known NCS HF materials with one-dimensional helical chains. Further atom response theory analysis revealed that the metal atoms Cu and Mo contribute much more strongly than do nonmetal atoms in determining the strength of the SHG response, which is a novel example in nonlinear optical materials known to date.