Stacking-Directed Polarization and Excitonic Engineering in MoS2/MoSe2 van der Waals Heterostructures
Abstract
The stacking-dependent polarization and excitonic response of MoS2/MoSe2 heterostructures were investigated using GW+BSE many-body perturbation theory. While homobilayer MoS2 exhibited a switchable interlayer dipole driven by registry-induced symmetry breaking, the MoS2/MoSe2 hetero-interface remained pinned by the intrinsic chemical potential mismatch between sulfur and selenium. In 2L-MoS2/MoSe2 trilayers, the stacking sequence enabled a deterministic control of photogenerated electrons between the central and bottom MoS2 layers, governed by internal electric fields and quasiparticle band-edge shifts of 60--70~meV. Our calculations predicted a 36~meV interlayer excitonic shift, in remarkable agreement with recent experiments. These results elucidate the microscopic link between atomic registry and many-body interactions, establishing transition metal dichalcogenide trilayers as a potential platform for sliding ferroelectricity and programmable optoelectronic functionalities.
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