Prediction of Large Second Harmonic Generation in the Metal-Oxide/Organic Hybrid Compound CuMoO<sub>3</sub>(p2c)
Tingting Yang,
Xueli Huang,
Xiyue Cheng,
Paul A. Maggard,
Myung-Hwan Whangbo,
Chengkai Luan,
Shuiquan Deng
Affiliations
Tingting Yang
College of Chemistry, Fuzhou University, Fuzhou 350116, China
Xueli Huang
College of Chemistry, Fuzhou University, Fuzhou 350116, China
Xiyue Cheng
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou 350002, China
Paul A. Maggard
Department of Chemistry, North Carolina State University, Raleigh, NC 27695-8204, USA
Myung-Hwan Whangbo
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou 350002, China
Chengkai Luan
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou 350002, China
Shuiquan Deng
State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter (FJIRSM), Chinese Academy of Sciences (CAS), Fuzhou 350002, China
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.
