Effects of native defects and cerium impurity on the monoclinic BiVO<sub>4</sub> photocatalyst obtained <i>via</i> PBE+<i>U</i> calculations
Jihua Zhang, Xia Chen, Mingsen Deng, Hujun Shen, Hang Li, Jianwen Ding
Abstract
Under O-rich conditions, during the substitution of V by Ce in the single negatively charged state (Ce1−V) for m-BiVO<sub>4</sub>, no localized state is found within the calculated band gap so as to improve photocatalysis.
Topics & Concepts
Monoclinic crystal systemCeriumDensity functional theoryVacancy defectBand gapDopingMaterials sciencePhotocatalysisFermi levelElectronic structureImpurityHOMO/LUMOComputational chemistryCrystallographyChemistryElectronCrystal structureOptoelectronicsMoleculePhysicsOrganic chemistryCatalysisQuantum mechanicsMetallurgyAdvanced Photocatalysis TechniquesGas Sensing Nanomaterials and SensorsCatalytic Processes in Materials Science