Interfacial interaction in monolayer transition metal dichalcogenide/metal oxide heterostructures and its effects on electronic and optical properties: The case of MX<sub>2</sub>/CeO<sub>2</sub>

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<jats:title>Abstract</jats:title> <jats:p>Using the density functional theory (DFT), we systematically study the interfacial interaction in monolayer MX<jats:sub>2</jats:sub> (M = Mo, W; X = S, Se)/CeO<jats:sub>2</jats:sub> heterostructures and its effects on electronic and optical properties. The interfacial interaction in the MX<jats:sub>2</jats:sub>/CeO<jats:sub>2</jats:sub> heterostructures depends largely on chalcogens, and its strength determines the band gap variation and important electronic states at the band edges of the heterostructures. The MX<jats:sub>2</jats:sub>/CeO<jats:sub>2</jats:sub> heterostructures with the same chalcogen have similar absorption spectra, from ultraviolet to near-infrared regions. These results suggest that chalcogens importantly determine the properties of MX<jats:sub>2</jats:sub>/metal oxide heterostructures.</jats:p>

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