First-principles calculations of the photocatalytic performance of ZnO–MX <sub>2</sub> (M = Mo, W; X = S, Se) heterojunctions
Meng-Yao Dai, Xue Wen, Rui Xia, Yi-Min Zheng, Lai Wei, Lili Zhang, Xiaohui Liang, Yineng Huang
Abstract
We investigate the charge separation mechanisms in ZnO–MX 2 (M = Mo, W; X = S, Se) heterojunctions. Distinct type-I/type-II characteristics and dielectric polarization variations are observed, where ZnO–WS 2 exhibit enhanced charge separation and dual OER/HER activity.
Topics & Concepts
PhotocatalysisMaterials scienceEngineering physicsChemical engineeringNanotechnologyChemistryPhysicsCatalysisEngineeringOrganic chemistryGa2O3 and related materialsAdvanced Photocatalysis TechniquesZnO doping and properties