| Re: Band unfolding of heterojunction ( No.1 )|
- Date: 2022/11/08 13:25
- Name: Chi-Cheng Lee
- Hi Xinliang,
My quick suggestions for the problem are the following.
1. The c axis in Unfolding.ReferenceVectors can be set to 26.722.
2. Unfolding.ReferenceOrigin can be set to 0 0 0.
3. To use the primitive cell of graphene, MoS2, or others for the a and b axes in Unfolding.ReferenceVectors
actually depends on your purpose. If you want to treat graphene as the defect, you should
set all the graphene labels differently in Unfolding.Map and use MoS2 primitive lattice constants for the a and b axes.
The integer atomic labels for MoS2 should be similar to what you set before.
If you want to treat MoS2 as the defect, you should set all the atomic integer labels for MoS2 differently and
use the a and b axes of graphene for the a and b axes in Unfolding.ReferenceVectors.
The integer atomic labels for graphene should be similar to what you set before.
If you want to compare with experiments, you can find a much smaller commensurate reference unit cell to
perform the unfolding. In this case, there should be only several integers to be set for the atoms of graphene and MoS2.
Hope the above suggestions help.