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Title: 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.  more » « less
Award ID(s):
2004455
PAR ID:
10322572
Author(s) / Creator(s):
; ; ; ; ; ;
Date Published:
Journal Name:
Symmetry
Volume:
14
Issue:
4
ISSN:
2073-8994
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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