Stacking-Directed Polarization and Excitonic Engineering in MoS$_2$/MoSe$_2$ van der Waals Heterostructures
Year: 2026
Type: preprint
Abstract: The stacking-dependent polarization and excitonic response of MoS$_2$/MoSe$_2$ heterostructures were investigated using GW+BSE many-body perturbation theory. While homobilayer MoS$_2$ exhibited a switchable interlayer dipole driven by registry-induced symmetry breaking, the MoS$_2$/MoSe$_2$ hetero-interface remained pinned by the intrinsic chemical potential mismatch between sulfur and selenium. In 2L-MoS$_2$/MoSe$_2$ trilayers, the stacking sequence enabled a deterministic control of photogenerated electrons between the central and bottom MoS$_2$ 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.
Source: arXiv (Cornell University)
Authors: Miloudi, Mohammed El Amine, Kühn, Oliver
Institution: University of Rostock
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funder: Deutsche Forschungsgemeinschaft
OpenAlex ID: W7165670269