Sensibility to chemical preparation method and thermal study of lithium zinc iodate mixture and prediction of structure, linear optical properties of αLiZn(IO3)3 polymorph from DFT

The lithium zinc iodate polymorph α-LiZn(IO3)3 has been prepared by two different chemical routes using precipitation and heat treatment methods. The optical bandgap of αLiZn(IO3)3 was found experimentally to be 4.00 eV confirming the theoretical band gap of 3.93eV as obtained by HSE06-DFT approach. The thermal study of nano mixture lithium zinc iodate has been studied by the non-isothermal simultaneous TG and differential scanning calorimetry. The theoretical and experimental mass loss data are in good agreement for the thermal decomposition. Morphological and compositional analyses were carried out by using scanning electron microscopy and energy-dispersive X-ray measurements. The various phases were studied by powder X-ray diffraction were explored. Density functional theory was used to explore structural and optical properties of two predicted Lithium Zinc iodate polymorphs (LZI-P21), and (LZI-P63). The calculated electronic band structure and density of states show that both polymorphs have an indirect band gap an optical birefringence of 0.29 respectively. •The lithium zinc iodate polymorph α-LiZn(IO3)3 has been prepared by two different chemical routes.•The optical bandgap of αLiZn(IO3)3 was found experimentally to be 4.00 eV.•Morphological and compositional analyses were carried out using SEM and EDX measurements.•DFT was applied to explore optical properties of α-LiZn(IO3)3 polymorph.