Wettability, electronic structure and optical properties of intrinsic, doped, and oxygen-deficient CeO2: A study using DFT plus U and DFT+U-D3

Using density functional theory plus U (DFT + U) and considering dispersion correction with the DFT + U -D3 method, the wettability, electronic structure, and optical properties of MO 2 (M = Ce, Ce 0.75 La 0.25 , Ce 0.75 Zr 0.25 , Ce 0.75 Y 0.25 ) and CeO 1.75 were investigated. The results showed that dispersion correction had a significant impact on the wetting behavior. Through comparison, we identified a calculation method for the water contact angle (WCA) that closely matched experimental values. All structures exhibited hydrophilic properties, but Y doping significantly increased the WCA. La and Y doping transformed CeO 2 from semiconductor to exhibits metallic characteristics. Oxygen vacancies localized excess electrons by Ce, forming Ce-f gap states between the conduction and valence bands. Zr doping increased the transparency of CeO 2 . La doping, Y doping, and oxygen vacancies enhanced the extinction coefficients of CeO 2 in infrared light and resulted in higher static refractive indices and static reflectivities.