Automated Adsorption Workflow for Semiconductor Surfaces and the Application to Zinc Telluride
Oxana Andriuc, Martin Siron, Joseph H. Montoya, Matthew K. Horton, Kristin A. Persson
Abstract
reduction photocatalyst, is presented as a case study to illustrate the capabilities of this method and its potential as a material discovery tool.
Topics & Concepts
WorkflowAdsorptionComputer scienceSemiconductorTellurideSet (abstract data type)OverlayMaterials scienceChemistryDatabaseOptoelectronicsPhysical chemistryOrganic chemistryProgramming languageMachine Learning in Materials ScienceElectronic and Structural Properties of OxidesCatalytic Processes in Materials Science