Fig. 2: Supercell calculations for the MoSe2/WS2 heterostructure with a 43.9° twist angle. | Nature Communications

Fig. 2: Supercell calculations for the MoSe2/WS2 heterostructure with a 43.9° twist angle.

From: Moiré-controllable exciton localization and dynamics through spatially-modulated inter- and intralayer excitons in a MoSe2/WS2 heterobilayer

Fig. 2: Supercell calculations for the MoSe2/WS2 heterostructure with a 43.9° twist angle.

a Atomic structure of 43.9° twist-angle MoSe2/WS2 (top view). b Brillouin Zones (BZ) of MoSe2(red), WS2(blue), and moiré heterostructure (black). The MoSe2 K point (KMo) is folded to the \(\gamma\) point of the moiré BZ, while the WS2 K point (Kw) is folded to the \(\kappa\) point of the moiré BZ. c DFT band structure colored according to the projected density of states on each layer. The blue dashed line marks the position of the WS2 CBM, which is lower than the MoSe2 CBM by 34 meV, highlighting the type Ⅱ band alignment at the DFT level. d Quasiparticle (QP) band edge at \(\gamma\) and \(\kappa\) of the moiré BZ obtained from GW calculations. The MoSe2 CBM (red), located at \(\gamma\), is lower than WS2 CBM (blue), located at \(\kappa\), by 102 meV. At the GW level, MoSe2/WS2 has a type Ⅰ band alignment.

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