Electronic structures and optical properties of monoclinic ZrO2 studied by first-principles local density approximation + U approach

Abstract

Abstract:The electronic structures and optical properties of the monoclinic ZrO 2 (m-ZrO 2 ) are investigated by means of first-principles local density approximation (LDA) + U approach. Without on-site Coulomb interactions, the band gap of m-ZrO 2 is 3.60 eV, much lower than the experimental value (5.8 eV). By introducing the Coulomb interactions of 4d orbitals on Zr atom (U d ) and of 2p orbitals on O atom (U p ), we can reproduce the experimental value of the band gap. The calculated dielectric function of m-ZrO 2 exhibits a small shoulder at the edge of the band gap in its imaginary part, while in the tetragonal ZrO 2 and cubic ZrO 2 it is absent, which is consistent with the experimental observations. The origin of the shoulder is attributed to the difference of electronic structures near the edge of the valence and conduction bands.

UV-A Treatment of ZrO2 Thin Films Fabricated by Environmental Friendlier Water-Based Solution Processing: Structural and Optical Studies

“…We observed an increase in εr from ~3 (thermally treated ZrO2) to ~7.5 when UV-A treatment is prolonged. The values reported here agrees with the earlier reports [44,45]. Moreover, no critical feature appears in the εi spectra, which again confirms the absence of any crystalline phase present in the films.…”

The tendency of supports to generate oxygen vacancies and the catalytic performance of Ni/ZrO2 and Ni/Mg(Al)O in CO2 methanation

“…The cell structure has four 4-fold O and three 3-fold O atoms around one Zr atom. The optimized lattice parameters, a = 5.17 Å, b = 5.23 Å, c = 5.36 Å, and θ = 99.28°, are in good agreement with the theoretical 31–33 and experimental results. 34 The slab-building technique was applied to create the ZrO 2 surfaces and to study the adsorption of CO.…”

Computational Design of Novel Hydrogen-Doped, Oxygen-Deficient Monoclinic Zirconia with Excellent Optical Absorption and Electronic Properties

“…In this regard, Li et al . 11 used Hubbard correction (DFT + U) approach as an alternative to accurately investigate the electronic and optical properties of monoclinic ZrO 2 with a good agreement with the experimental findings while avoiding the excessive cost of the hybrid functional calculations. Generally, applying the Hubbard correction to wide band gap materials with 3d or 4d orbitals was found to accurately determine the materials properties 12 .…”