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

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.

Automated summary

Noncentrosymmetric hybrid framework (HF) materials play an important role 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), and found that it exhibits the largest SHG response among all known NCS HF materials with one-dimensional helical chains. Atom response theory analysis further revealed that the metal atoms Cu and Mo have a stronger contribution to the strength of the SHG response compared to the nonmetal atoms, which is a novel example in the field of nonlinear optical materials.