A Comparative Study of Structural and Optical Properties of Al-Doped Fe2O3 Films: Experimental and DFT Approach

Abstract

Thin films of undoped iron oxide and aluminium-doped Fe₂O₃, with 1%, 2%, and 3%  Al content, were deposited using a spray pyrolysis technique. X-ray diffraction (XRD) and UV-VIS spectroscopy were used to examine the structural and optical characteristics of the deposited films. According to the findings and the density functional theory (DFT), Fe₂O₃ has a cubic structure. DFT suggested the exchange-correlation functions via the generalized gradient approximation (GGA). Transmittance decreased from 61% (for Fe₂O₃) to 41% (for Al-doped with 3%). According to experimental optical measurements, the energy gap increased from 2.27 eV to 2.65 eV. However, in theoretical results, with an increase in Al doping, it grew from 2.17  to 2.45 . Theoretical predictions and experimental data were highly compatible.