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

Autor:	Tingting Yang, Xueli Huang, Xiyue Cheng, Paul A. Maggard, Myung-Hwan Whangbo, Chengkai Luan, Shuiquan Deng
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	nonlinear optical material noncentrosymmetric MOF atom response theory DFT calculation Mathematics QA1-939
Zdroj:	Symmetry, Vol 14, Iss 4, p 824 (2022)
Druh dokumentu:	article
ISSN:	14040824 2073-8994
DOI:	10.3390/sym14040824
Popis:	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.
Databáze:	Directory of Open Access Journals
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