TY - JOUR
T1 - Multifaceted moire superlattice physics in twisted WSe2 bilayers
AU - Magorrian, S. J.
AU - Enaldiev, V. V.
AU - Zólyomi, V.
AU - Ferreira, F.
AU - Fal'ko, V. I.
AU - Ruiz-Tijerina, D. A.
N1 - Funding Information:
European Research Council Engineering and Physical Sciences Research Council Direcci?n General de Asuntos del Personal Acad?mico, Universidad Nacional Aut?noma de M?xico
Funding Information:
We thank R. Gorbachev, W. Yao, and C. Yelgel for fruitful discussions. We acknowledge support from the European Graphene Flagship Core3 Project, ERC Synergy Grant Hetero2D, EPSRC Grants No. EP/S030719/1, No. EP/S019367/1, No. EP/P026850/1, and No. EP/N010345/1, and the Lloyd Register Foundation Nanotechnology Grant. D.R.-T. acknowledges funding from UNAM-DGAPA through its postdoctoral fellowship program. Computational resources were provided by the Computational Shared Facility of the University of Manchester, and the ARCHER2 UK National Supercomputing Service through EPSRC Access to HPC project e672.
Publisher Copyright:
©2021 American Physical Society
PY - 2021/9/28
Y1 - 2021/9/28
N2 - Lattice reconstruction in twisted transition-metal dichalcogenide (TMD) bilayers gives rise to piezo- and ferroelectric moiré potentials for electrons and holes, as well as a modulation of the hybridization across the bilayer. Here, we develop hybrid tight-binding models to describe electrons and holes in the relevant valleys of twisted TMD homobilayers with parallel (P) and antiparallel (AP) orientations of the monolayer unit cells. We apply these models to describe moiré superlattice effects in twisted bilayers, in conjunction with microscopic ab initio calculations, and considering the influence of encapsulation, pressure, and an electric displacement field. Our analysis takes into account mesoscale lattice relaxation, interlayer hybridization, piezopotentials, and a weak ferroelectric charge transfer between the layers, and it describes a multitude of possibilities offered by this system, depending on the choices of P or AP orientation, twist angle magnitude, and electron/hole valley.
AB - Lattice reconstruction in twisted transition-metal dichalcogenide (TMD) bilayers gives rise to piezo- and ferroelectric moiré potentials for electrons and holes, as well as a modulation of the hybridization across the bilayer. Here, we develop hybrid tight-binding models to describe electrons and holes in the relevant valleys of twisted TMD homobilayers with parallel (P) and antiparallel (AP) orientations of the monolayer unit cells. We apply these models to describe moiré superlattice effects in twisted bilayers, in conjunction with microscopic ab initio calculations, and considering the influence of encapsulation, pressure, and an electric displacement field. Our analysis takes into account mesoscale lattice relaxation, interlayer hybridization, piezopotentials, and a weak ferroelectric charge transfer between the layers, and it describes a multitude of possibilities offered by this system, depending on the choices of P or AP orientation, twist angle magnitude, and electron/hole valley.
U2 - 10.1103/PhysRevB.104.125440
DO - 10.1103/PhysRevB.104.125440
M3 - Article
SN - 0163-1829
VL - 104
SP - 125440
JO - Phys. Rev. B
JF - Phys. Rev. B
IS - 12
M1 - 125440
ER -