Using first principles calculations, we have studied the structural and electronic properties of ZrOX (X = S, Se and Te) monolayers and their van der Waals heterostructures in the tetragonal structure. Our results show that these monolayers are dynamically stable and are semiconductors with electronic band gaps ranging from 1.98 to 3.16 eV as obtained with the GW approximation. By computing their band edges, we show the ZrOS and ZrOSe are of interest for water splitting applications. Also, the van der Waals heterostructures formed by these monolayers show a type I band alignment for ZrOTe/ZrOSe and a type II alignment for the other two heterostructures, making them potential candidates for certain optoelectronic applications involving electron/hole separation.
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.