Figure 1: Low- and high-angel grain boundary structure of the monolayer WS2 with its electronic structure.
From: Dislocation motion and grain boundary migration in two-dimensional tungsten disulphide
(a) ADF-STEM image of a tilt grain boundary in a single-layer WS2 sheet and the corresponding FFT, with a misorientation angle of 12° between two grains as marked by dashed lines. Scale bar, 2 nm. (b) ADF-STEM image and the corresponding FFT of a grain boundary with a 22° misorientation angle. Scale bar, 2 nm. (c) Atomic structure model calculated from first principles for a 9° grain boundary composed of 6|8 dislocations. (d,e) The magnified regions of a 6|8 dislocation core in 12° and 22° grain boundaries, respectively. The lower images highlight the position of W and S atoms and the 6|8 dislocation structure. The scale bar is 5 Å. (f) Total electronic density of states (grey line) for the 9° (left) and 22° (right) grain boundaries composed of 6|8 structures, respectively. The blue line shows the states contributed by atoms forming the dislocations.
