Fig. 5: Simulation of 2M to 2H phase transition of WS2 using rectangular supercells.
Representative molecular geometries of the 1L WS2 supercell in the initial 1T′ phase (coord. I), transition state (coord. III), an intermediate configuration (coord. IV) and the final 1H phase (coord. VII), viewing from (a) the c direction and (b) the a direction. Process from coord. I to coord. III corresponds to deformation of 1T′-type lattice and process from coord. IV to coord. VII corresponds to relaxation of 1H-type lattice. c Molecular geometries of the 2L WS2 supercell at the initial phase state (coord. I), transition state (coord. IV), an intermediate configuration (coord. V) and the final phase state (coord. VII), viewing from the a direction. The highly deformed layer at the transition state is marked by a red dotted square. The layer turned from 1T′ to 1H type of structures is marked by a blue dotted square. Interlayer spacings are denoted in different states, showing interlayer expansion from coord. I to coord. VII. Lattice edges are depicted in different states, referring to which interlayer dislocation between top and bottom layers can be seen. Color code: blue and orange spheres represent W and S, respectively.
