Synthesis, optical characterization and DFT calculations of electronic structure of Sb2O3 films obtained by thermal oxidation of Sb2S3

摘要: Abstract Sb2O3 thin films have been synthesized on glass substrates by oxidation of Sb2S3 for 6 h in air atmosphere at 400 °C. Surface topography was performed atomic force microscopy. Optical response has investigated the wavelength range between 0.3 and 1.8 μm. In transparent region, refractive index follows Cauchy's law, while, absorption zone, Wemple-DiDomenico model is verified. It leads to single oscillator energy (E0 = 7.2 eV) dispersion (Ed = 33.1 eV). Plasma frequency, relaxation time e∞ permittivity estimated using real imaginary parts dielectric constant. The dissipation factor exhibits an edge about 3.83 eV which matches gap value material. electronic properties such as band structures, density states were carried out functional theory (DFT). We employed semi-local gradient corrected exchange correlation (GGA-PBE). calculated total partial indicate that top valance mainly built upon O-2p bottom conduction mostly originates from Sb-5p states. Moreover, optical including function, extinction coefficient are analyzed. results discussed compared with our experimental results.