Crystallography of homophase twisted bilayers: coincidence, union lattices and space groups.

Abstract

This paper presents the basic tools used to describe the global symmetry of so-called bilayer structures obtained when two differently oriented crystalline monoatomic layers of the same structure are superimposed and displaced with respect to each other. The 2D nature of the layers leads to the use of complex numbers that allows for simple explicit analytical expressions of the symmetry properties involved in standard bicrystallography [Gratias & Portier (1982). J. Phys. Colloq. 43, C6-15-C6-24; Pond & Vlachavas (1983). Proc. R. Soc. Lond. Ser. A, 386, 95-143]. The focus here is on the twist rotations such that the superimposition of the two layers generates a coincidence lattice. The set of such coincidence rotations plotted as a function of the lengths of their coincidence lattice unit-cell nodes exhibits remarkable arithmetic properties. The second part of the paper is devoted to determination of the space groups of the bilayers as a function of the rigid-body translation associated with the coincidence rotation. These general results are exemplified with a detailed study of graphene bilayers, showing that the possible symmetries of graphene bilayers with a coincidence lattice, whatever the rotation and the rigid-body translation, are distributed in only six distinct types of space groups. The appendix discusses some generalized cases of heterophase bilayers with coincidence lattices due to specific lattice constant ratios, and mechanical deformation by elongation and shear of a layer on top of an undeformed one.