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Transition metal dichalcogenide (TMD) bilayers have recently emerged as arobust and tunable moir\'e system for studying and designing correlatedelectron physics. In this work, by combining large-scale first principlecalculation and continuum model approach, we provide an electronic structuretheory that maps long-period heterobilayer TMD superlattices onto diatomiccrystals with cations and anions. We find that the interplay between moir\'epotential and Coulomb interaction leads to filling-dependent charge transferbetween MM and MX regions several nanometers apart. We show that the insulatingstate at half-filling found in recent experiments on WSe$_2$/WS$_2$ is acharge-transfer insulator rather than a Mott-Hubbard insulator. Our workreveals the richness of simplicity in moir\'e quantum chemistry.

Moir\'e quantum chemistry: charge transfer in transition metal dichalcogenide superlattices