Programmable Photocatalysis via Symmetry-Defined Periodic Potentials

Abstract

Photocatalysis in atomically thin semiconductors is often limited by rapid electron-hole recombination, making it difficult to translate favorable band structures into efficient chemical function. Here we propose symmetry-defined periodic potentials as a strategy for photocatalysis: instead of modifying the chemistry of the active layer, one engineers a long-wavelength electrostatic landscape that spatially separates photoexcited electrons and holes. Applied to monolayer InSe, we show that experimentally accessible moir\'e patterns, such as those generated by twisted hBN, produce miniband formation, band-gap renormalization, and robust carrier separation. Using commensurate BN/InSe local registries, we further show that the moir\'e control layer transfers a measurable electrostatic modulation to InSe, providing the microscopic link between continuum potential engineering and the local surface environment. The key result is that the periodic potential strongly reorganizes carrier distribution while only weakly perturbing adsorption trends, thereby identifying a practically useful regime in which charge separation can be engineered without demanding major changes to the underlying surface chemistry. These results position periodic potentials as a broadly applicable design principle for photocatalysis and other light-driven interfacial phenomena in two-dimensional materials.