High-throughput computation and machine learning screening of van der Waals heterostructures for Z-scheme photocatalysis
Xiaoqing Liu, Yifan Li, Xiuying Zhang, Yi-Ming Zhao, Xian Wang, Jun Zhou, Jiadong Shen, Miao Zhou, Lei Shen
Abstract
We identify 62 Z-scheme heterostructures with excellent photocatalytic performance from 11 935 hetero-bilayer structures using high-throughput calculations and machine learning.
Topics & Concepts
PhotocatalysisComputationHeterojunctionvan der Waals forceThroughputScheme (mathematics)Computer scienceComputational scienceMaterials sciencePhysicsChemistryOptoelectronicsQuantum mechanicsMathematicsAlgorithmCatalysisWirelessTelecommunicationsMathematical analysisBiochemistryMoleculeMachine Learning in Materials ScienceMXene and MAX Phase Materials2D Materials and Applications