I am interested in studying electronic structure of heterojunctions of transition metal dichalcogenide monolayers. I dont have an idea about making heterojunctions. Help me how to make it using VESTA.
I've noticed lots of people are reading this post. So I added an 'add vacuum option' which is often used for mono-layer calculation. The POSCAR file generated by last version has format issues. For standard 2D sheet calculation, 1*1 cell is enough because periodicity condition is used in DFT calculation. Also, the coordinate system is changed to 60 degree hexagonal one. To view the structure in VESTA, just add extension .vasp. The sequence of Mo and S corresponds to atom sequences in POTCAR. I apologise for the inconvenience caused by my code. Good luck guys