Abstract
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.
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