Electronic properties of twisted transition metal dichalcogenide bilayers

The electronic properties of transition metal dichalcogenide (TMD) bilayers vary according to the local atomic structure [1]. In minimally twisted bilayers, there is significant atomic reconstruction away from the rigid moire pattern [2]. We present the results of density functional theory (DFT) calculations that model the electronic properties of MoSe₂/WSe₂ bilayers with a small (~1 degree) twist away from commensurate 180-degree stacking. We consider how the local density of states and charge density vary with atomic reconstruction and compare our results to recent experiments.

1. Madeleine Phillips and C. Stephen Hellberg, "Commensurate structures in twisted transition metal dichalcogenide heterobilayers," arXiv:1909.02495
2. S. Carr, et al., "Relaxation and domain formation in incommensurate two-dimensional heterostructures," Phys. Rev. B 98, 224102 (2018).

*M.P. holds a National Research Council fellowship at NRL.