van der Waals PtO2/MoS2 heterostructure verified from first principles

First-principles calculations are used to study the structure and optoelectronic properties of a van der Waals (vdW) heterostructure formed by transition metal dichalcogenide and dioxide monolayers, namely PtO₂/MoS₂. The calculations suggest that a two-dimensional PtO₂ monolayer can be produced by exfoliation from the layered bulk α-PtO₂ and may even survive at high temperature. The PtO₂ monolayer is very closely matched with MoS₂ to form the vdW heterostructure. With its valence-band maximum and conduction-band minimum separated in different layers, this PtO₂/MoS₂ heterostructure is proposed as a type-II heterostructure with strong adsorption of visible light. Consequently, it may be widely applicable in photocatalysis and photovoltaics.