Abstract:We investigate the effect of thermal fluctuations on the atomic and electronic structure of a twisted MoSe2/WSe2 heterobilayer using a combination of classical molecular dynamics and ab-initio density functional theory calculations. Our calculations reveal that thermally excited phason modes give rise to an almost rigid motion of the moiré lattice. Electrons and holes in low-energy states are localized in specific stacking regions of the moiré unit cell and follow the thermal motion of these regions. In other … Show more
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