Synthesis and Characterization of Novel Nanoparticles of Lithium Aluminum Iodate LiAl(IO3)4, and DFT Calculations of the Crystal Structure and Physical Properties

Here we report on the non-hydrothermal aqueous synthesis and characterization of nanocrystalline lithium aluminum iodate, LiAl(IO3)(4). Morphological and compositional analyses were carried out by using scanning electron microscopy (SEM) and energy-dispersive X-ray measurements (EDX). The optical and vibrational properties of LiAl(IO3)(4) have been studied by UV-Vis and IR spectroscopy. LiAl(IO3)(4) is found to crystallize in the non-centrosymmetric, monoclinic P2(1) space group, contrary to what was reported previously. Theoretical simulations and Rietveld refinements of crystal structure support this finding, together with the relatively high Second Harmonic Generation (SGH) response that was observed. Electronic band structure calculations show that LiAl(IO3)(4) crystal has an indirect band gap E-gap=3.68 eV, in agreement with the experimental optical band gap E-gap=3.433 eV. The complex relative permittivity and the refraction index of LiAl(IO3)(4) have also been calculated as a function of energy, as well as its elastic constants and mechanical parameters. LiAl(IO3)(4) is found to be a very compressible and ductile material. Our findings imply that LiAl(IO3)(4) is a promising material for optoelectronic and non -linear optical applications.

Automated summary

This study reports the non-hydrothermal synthesis and characterization of nanocrystalline lithium aluminum iodate, LiAl(IO3)(4). Morphological and compositional analyses were conducted, along with studies on the optical and vibrational properties. The material was found to be promising for optoelectronic and non-linear optical applications, with a unique crystal structure and high Second Harmonic Generation response.