Analysis of flakes-based BiOI nanostructure

Abstract

This article reports the comprehensive details of structure, morphology, mechanical, thermal, and optical details of BiOI material and film, combining both experimental and first-principle calculations. The structure, morphology, atomic concentration, and optical properties have been investigated via XRD, SEM, EDX, and UV-vis analysis. Moreover, the first-principle calculations have been performed applying the plane-wave pseudopotential based density functional theory (DFT) to investigate the structural aspects, mechanical behaviors, thermal, and optical characteristics of the prepared BiOI compound. The calculated lattice constants reasonably agree with its experimental values. BiOI's mechanical stability requirement is perfectly fulfilled by the derived elastic constants. This BiOI compound could be utilized as a thermal barrier coating (TBC) material because of the calculated Debye temperature and minimum thermal conductivity. Furthermore, crucial optical factors such as absorption coefficient, dielectric constants, photoconductivity, loss function, refractive index, and reflectivity are studied and described in order to maximize the effectiveness of BiOI applications.