Na6MQ4 (M=Zn,Cd; Q=S,Se): Promising New Ternary Infrared Nonlinear Optical Materials |
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| Authors: | Yi Huang Le Gao HaoHai Yu Prof Zhihua Yang Prof Junjie Li Prof Shilie Pan |
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| Institution: | 1. CAS Key Laboratory of Functional Materials and Devices for Special, Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information, Materials and Devices, 40-1 South Beijing Road, Urumqi, 830011 P.R. China
These authors contributed equally to this work.;2. CAS Key Laboratory of Functional Materials and Devices for Special, Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information, Materials and Devices, 40-1 South Beijing Road, Urumqi, 830011 P.R. China |
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| Abstract: | Four sodium-based ternary IR nonlinear optical (NLO) materials, Na6MQ4 (M=Zn, Cd; Q=S, Se), were prepared through a high-temperature flux method. The crystal structure of the compounds is built up of isolated MQ4] tetrahedra and a 3D framework formed by the NaQn (n=4, 5) units. The two selenides, Na6MSe4 (M=Zn, Cd), as promising IR NLO materials, show moderate second-harmonic generation (SHG) responses (0.9 and 0.5×AgGaS2) with good phase-matching behavior, as well as high laser damage thresholds (2 and 1.9×AgGaS2). The two sulfides, Na6MS4 (M=Zn, Cd), exhibit higher laser damage thresholds (13 and 4×AgGaS2), but smaller SHG responses (0.3 and 0.2×AgGaS2). Theoretical calculations and statistical analyses indicate that the SHG effect and band gap in the compounds originate mainly from the distorted NaQ4 NLO-active units with a short Na?S bond length, which provides a new insight into the design of novel IR NLO materials. |
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| Keywords: | density functional calculations laser damage threshold nonlinear optics second-harmonic generation sodium |
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