Experimental characterization and first-principles calculations to investigate structural, elastic, mechanical and optical properties of flakes-based BiOI film

Abstract

This article reports the comprehensive details of structural, elastic, mechanical and optical properties of flakes-based BiOI film, combining both experimental and first-principle calculations. The structure, morphology, atomic concentration, and optical properties were investigated via XRD, SEM, EDX, and UV–vis analysis. The first-principle calculations applied 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. The mechanical stability requirement of BiOI is perfectly fulfilled by the derived elastic constants. This BiOI compound could be utilized as a thermal barrier coating (TBC) material because both the calculated Debye temperature (235 K) and minimum thermal conductivity (0.373 Wm−1K−1) are hinting that. BiOI is a stable material because the structural properties are good agreement in both our experimental and theoretical results. The charge density reveals the covalent nature of Bi–O bond in the studied compound.