Photoelectrocatalytic properties of defects (beryllium/magnesium/calcium doping, Zn vacancies, hydrogen interstitial) in ZnO monolayers determined via first-principles calculations
Mude Qi, Qingyu Hou, Yong Li, Gen Che
Topics & Concepts
MonolayerMaterials scienceDopantBerylliumDopingBand gapDensity functional theoryHydrogenMagnesiumHybrid functionalChemical physicsChemistryNanotechnologyComputational chemistryOptoelectronicsOrganic chemistryMetallurgyAdvanced Photocatalysis TechniquesCopper-based nanomaterials and applicationsGas Sensing Nanomaterials and Sensors