Hybrid Density Functional Theory Study of Native Defects and Nonmetal (C, N, S, and P) Doping in a Bi<sub>2</sub>WO<sub>6</sub>Photocatalyst
Jihua Zhang, Panluo Deng, Mingsen Deng, Hujun Shen, Zhenzhen Feng, Hang Li
Abstract
for energy and environmental applications through the rational design of defect-controlled synthesis conditions.
Topics & Concepts
NonmetalDopingPhotocatalysisDensity functional theoryBand gapMaterials scienceVacancy defectHybrid functionalFermi levelAtom (system on chip)Absorption (acoustics)ImpurityElectronic structureSemiconductorChemical physicsNanotechnologyComputational chemistryOptoelectronicsCrystallographyChemistryPhysicsMetallurgyOrganic chemistryElectronQuantum mechanicsEmbedded systemMetalCatalysisComputer scienceComposite materialAdvanced Photocatalysis TechniquesGas Sensing Nanomaterials and SensorsPerovskite Materials and Applications