Design, crystal structures, electronic structures and absorption spectra of MnSexTe1−xMoO6: A first principles exploration

Abstract

MnTeMoO6 is a nonlinear optical material with a potential application in mid-infrared nonlinear optics. But until now, its application is limited for several defects as poor mechanical and thermal performances. To improve the performance of MnTeMoO6, the Se-doping has been employed. MnSexTe1−xMoO6 has been designed, and calculated by using the first principles method. Crystal structures, electronic structures and absorption spectra of MnSen/16Te1−n/16MoO6 (n = 0, 1, 2, 3) have been investigated. The calculation results show that Se4+ ions have a great possibility to substitute Te-sites with equivalent isomorphism in MnTeMoO6. Fortunately, for the Se-doping ratio increase in MnSen/16Te1−n/16MoO6 (n = 1, 2, 3), the structural stability would increase slightly, the laser damage threshold would be improved. Meanwhile, the cleavage fracture of MnSexTe1−xMoO6 crystal would be affected by the c-axis lengthening. Unfortunately, the transmission of MnSexTe1−xMoO6 would become worse in the visible region, thus the laser frequency conversion efficiency would be affected. Taken together, to improve the performance of MnTeMoO6 crystal, Se4+ would be an appropriate dopant to substitute for Te4+. This research results will accelerate the application of MnTeMoO6 crystal, and have reference significance for the exploration and application of new functional materials.