Lattice relaxation and energy band modulation in twisted bilayer graphene

We theoretically study the lattice relaxation in the twisted bilayer graphene (TBG) and its effect on the electronic band structure. We develop an effective continuum theory to describe the lattice relaxation in general TBGs and obtain the optimized structure to minimize the total energy. At small rotation angles $<{2}^{\ensuremath{\circ}}$, in particular, we find that the relaxed lattice drastically reduces the area of the AA stacking region and forms a triangular domain structure with alternating AB and BA stacking regions. We then investigate the effect of the domain formation on the electronic band structure. The most notable change from the nonrelaxed model is that an energy gap of up to 20 meV opens…

• JS
  Japan Society for the Promotion of Science

  Awards: JP25107001, JP25107005, JP15K21722