Figure. 1
(Color Online) Schematic representation of relaxed structures of 4 × 4 supercell systems applied and structural parameters. Top and side view of TM dopped WSSe (a), and TM adsorbed WSSe (b). Structural parameters, angles; θa, θb, θo, and bond lengths; la, lb, lo, and adsorption height ho are marked for each case, and the values are presented in Tables 1 and 2. (c) Bond lengths; X-S (la) and X-Se(lb) for each dopant atom in a doped X-WSSe system. Horizontal dashed lines show the pristine WSSe la and lb values and solid lines are used to guide the eyes. Average values are taken for local symmetry-breaking bonds in Fe and Co dopant atoms (d) Adsorption height (h) for each adatom is measured as the vertical distance from the unperturbed S atoms. The inset at (a) bottom shows the electrostatic potential of pristine WSSe along the c-axis.
