Computational predictions of CeO2 using HSE03: An ab initio investigation

Abstract

In this paper, the structural, electronic, optical, and mechanical properties of the hexagonal Ceria CeO2 have been studied with hybrid functionals. The rare-earth oxide compound exhibits a [Formula: see text] indirect bandgap, with a bandgap energy of 2.706 eV. The electronic bandstructure has been described in detail in terms of orbital states. The rare-earth Ce f orbital contributes to the conduction band and transitional Ce d, O s electron orbitals to the valence bands. Our optical spectra also fully explain the structural and electronic properties of the material. (i.e. atomic-bonding, density or capacity inside Cerium oxide system, and the excitation of electrons to transfer from valence O 2p to conduction Ce f orbitals, leading to orbital hybridizations, etc.). Finally, our elastic coefficients verify the mechanical stability of our Ceria system. Our bandgap energy found is in excellent agreement with the experimental data. A high optical absorption coefficient of up to [Formula: see text] cm[Formula: see text] is found, indicating a good material absorption within the ultraviolet C (UVC) range. The findings of this work would be beneficial to both theoretical and experimental research works to explore the potential applications of CeO2 in optoelectronics devices.