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Favourable band alignment and excellent visible light response are vital forphotochemical water splitting. In this work, we have theoretically investigatedhow ferroelectric polarization and its reversibility in direction can beutilized to modulate the band alignment and optical absorption properties. Forthis objective, 2D van der Waals heterostructures (HTSs) are constructed byinterfacing monolayer MoS2 with ferroelectric In2Se3. We find the switch ofpolarization direction has dramatically changed the band alignment, thusfacilitating different type of reactions. In In2Se3/MoS2/In2Se3heterostructures, one polarization direction supports hydrogen evolutionreaction and another polarization direction can favour oxygen evolutionreaction. These can be used to create tuneable photocatalyst materials wherewater reduction reactions can be selectively controlled by polarizationswitching. The modulation of band alignment is attributed to the shift ofreaction potential caused by spontaneous polarization. Additionally, the formedtype-II van der Waals HTSs also significantly improve charge separation andenhance the optical absorption in the visible and infrared regions. Our resultspave a way in the design of van der Waals HTSs for water splitting usingferroelectric materials.

Tuning Band Alignment and Optical Properties of 2D van der Waals Heterostructure via Ferroelectric Polarization Switching