Hybrid-DFT screening identifies the non-polar ZnO m-plane as the best WS2 substrate facet, while charged sulfur–zinc vacancy pairs are claimed to dominate the n-type interface and limit LED efficiency.
Transition levels of defect centers in ZnO by hrbrid functionals and localized basis set approach
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Facet-Dependent Electronic Properties and Interfacial Point Defect Interactions in WS$_2$/ZnO Heterostructures
Hybrid-DFT screening identifies the non-polar ZnO m-plane as the best WS2 substrate facet, while charged sulfur–zinc vacancy pairs are claimed to dominate the n-type interface and limit LED efficiency.