Hye, Im student of Mphil physics , and beginner of research, my topic of research is TM (Co,Ni) doped MoS2 for water splitting ,i want to know how much big supercell of MoS2 is created or produced till today. also guide me about supercell doping positions.
and please also share data which relate to my topic , thanks
Repeat the MoS2 in any two direction by 7. create vacuum level about 10 Angstrom. Dope (atleast near) centre of the monolayer.
Hey Aadhityan Arivazhagan don't you think that repeating the monolayer in two directions by a factor 7 will make it very big and in fact computational time will increase. What is the significance of taking such a big supercell for water-splitting??
Because, you are going to place the water molecule above surface. If the supercell is small, the interaction will be more between water molecules since the cell is periodic(if it is periodic). So, it is better to choose larger cell(not too much. But I think 7 is sufficient. Generally, I think from 5 to 7 is somewhat fine..). Obviously it will take some more time to calculate.
Radha N Somaiya
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