Method Step 1 I have taken CIF file (Primitive Cell) for both ZnO & MoS2 from materials cloud Step 2 Both the CIF file was imported inside VESTA and MoS2 was put on ZnO (10-10) plane by giving the suitable (h, k, l) value (Click here to know how to find it) Step 3 Now to find out suitable scaling In the vertical direction, we have to match the P( perpendicular distance as shown in the fig below) with c of ZnO. In Horizontal direction, In the case of MoS2, the repeating structure is two red stars and the distance between them is found to be 2.42 Angstrom, which we need to match with 'a' of ZnO. When we scale-up MoS2 we have to scale 9 times in horizontal direction instead of 7, since it will be insufficient to cut the MoS2 sheet later but since we are scaling ZnO to be 5 times so we can directly cut MoS2 matching it with ZnO supercell as below Now we have to cut MoS2 in such a way that it will be periodic at the bounda...
Comments
Post a Comment