Design, Synthesis, and Characterization of the Nonlinear Optical Material MnTeWxMo1–xO6

Abstract

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 (MnTeWxMo1–xO6) has been designed and predicted by using the first-principles calculations. Based on the prediction of theoretical calculations, MnTeWxMo1–xO6 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 MnTeWxMo1–xO6 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 MnTeWxMo1–xO6 should be carried out. Moreover, the experimental result proves that the doping ratio of the MnTeWxMo1–xO6 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 MnTeWxMo1–xO6 (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 %.