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

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 MnSexTe1-xMoO6 (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. (C) 2022 THE AUTHORS. Published by Elsevier BV on behalf of Faculty of Engineering, Alexandria University