Study of electronic and optical response of Zn-CeO2 using first principle and experimental investigations

Abstract Ceria (CeO 2 ) is an important material mainly for microelectronic and fuel-cell applications due to having high dielectric constant and good catalytic properties. The first principle and experimental investigations were carried out to study the effect of Zn incorporation on the electronic and optical response of CeO 2 . Density of states spectra depict the prominent hybridization of Ce–f and O–p states while band structure reveals the decrease in bandgap with the incorporation of metallic Zn content in ceria structure. X-ray diffraction analysis detects the crystalline traces of CeO 2 in pristine and doped thin films. Field emission scanning electron micrographs and energy dispersive x-ray spectra of synthesized thin films present the uniform distribution of grains with clear grain boundaries with expected elemental contents. The experimental observations comparatively follow the trend of simulation curves. Optical studies demonstrate a clear increment in absorption coefficient, optical conductivity, and real epsilon with Zn incorporation in ceria which makes these compositions favorable for applications in modern electronic devices.