Abstract:The geometric and electronic structure, partial (band decomposed) charge density, charge transfer, electron localization function and photocatalytic mechanism of the asymmetric 2H-MoS2/BiOCl Janus heterostructure were systematically studied with first-principles density functional theory. Our calculations showed that there exist several newly formed weak Bi-S bonds with shorter bond lengths between BiOCl and 2H-MoS2 which act as an electron transport bridge along the direction perpendicular to the heterojuncti… Show more
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.