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Recently, van der Waals heterostructure has attracted interest boththeoretically and experimentally for their potential applications inphotoelectronic devices, photovoltaic devices, plasmonic devices andphotocatalysis. Inspired by this, we design a lepidocrocite-type TiO2/GaSeheterostructure. Via first-principles simulations, we show that such aheterostructure is a direct bandgap semiconductor with a strong and broadoptical absorption, ranging from visible light to UV region, exhibiting itspotential application in photoelectronic and photovoltaic devices. With theplanar-averaged electron density difference and Bader charge analysis, theheterostructure shows a strong capacity of enhancing the charge redistributionespecially at the interface, prolonging the lifetime of excitons, and henceimproving photocatalytic performance. By applying biaxial strain and interlayercoupling, the heterostructure exhibits a direct-indirect bandgap transition andshows a potential for mechanical sensors due to the smooth and linear variationof bandgaps. Furthermore, our result indicates that a lower interlayer distanceleads to a stronger charge redistribution. The calculation of irradiatingultrafast on the heterostructure further reveals a semiconductor-metaltransition for the heterostructure. Moreover, we find an enhanced inducedplasmonic current in the heterostructure under both x-polarized and z-polarizedlaser, which is beneficial to plasmonic devices designs. Our research providesvaluable insight in applying the lepidocrocite-type TiO2/GaSe heterostructurein photoelectronic, photovoltaic, photocatalytic, mechanical sensing andplasmonic realms.

A new type-II lepidocrocite-type TiO2/GaSe heterostructure: Electronic  and optical properties, bandgap engineering, interaction with ultrafast laser  pulses