Design, Synthesis, and Characterization of the Nonlinear Optical Material MnTeW x Mo1–x O6

• Published in: Journal of physical chemistry. C Vol. 126; no. 1; pp. 815 - 822
• Main Authors: Jin, Chengguo, Zhang, Aixin, Xu, Shenying, Yin, Guoliang
• Format: Journal Article
• Language: English
• Published: American Chemical Society 13.01.2022
• Subjects: C: Physical Properties of Materials and Interfaces
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.1c09494

MnTeMoO6 is a novel nonlinear optical material in the near-mid-IR region. In order to improve the properties of the MnTeMoO6 family, W6+ is used to substitute Mo6+ in MnTeMoO6. W-doped MnTeMoO6 (MnTeW x Mo1–x O6) has been designed and predicted by using the first-principles calculations. Based on the prediction of theoretical calculations, MnTeW x Mo1–x O6 has been synthesized by solid-state reaction techniques. Powder X-ray diffraction, the vibrational spectra, the UV–vis diffuse reflectance spectra, and the powder second-harmonic generation efficiency of MnTeW x Mo1–x O6 have been investigated. Finally, the theoretical calculation result shows that the formation of MnTeW1/16Mo15/16O6 is possible, and an attempt on the synthesis of MnTeW x Mo1–x O6 should be carried out. Moreover, the experimental result proves that the doping ratio of the MnTeW x Mo1–x O6 resultant with a single-crystal phase is less than 5 mol %. The band gap energy is decreased by the W-doping ratio increase, and the second-harmonic generation response and band gap energy are not significantly correlated in MnTeW x Mo1–x O6 (x = 0.01–0.04). To enhance the second-order nonlinear optical properties of MnTeMoO6, it is demonstrated that W6+ is a suitable dopant to substitute Mo6+, and the suitable doping ratio is about 2 mol %.