Band structure of heterostructure

[physics]

Hi,

How to calculate band structure of heterostructure. Please let me know the step by step procedure as I never did such type of calculations.

Thanks

[Anders Blom]

Properly speaking, a heterostructure does not have a band structure, at least not in the direction perpendicular to the interface. The concept of a band structure relies on periodicity, and the heterostructure does not possess that. You can talk about the partial band structure in the plane of the interface, I guess (although it's not a common analysis), which can be computed in the usual way with QuantumATK if you use a slab model for the structure, and only choose symmetry points in the XY plane, if the interface is along Z. Finally, you may be referring to the band alignment, and for that you would compute the projected DOS, as shown in the interface tutorials such as shown here: https://docs.quantumatk.com/tutorials/nisi2-si/nisi2-si.html#density-of-states-dos-analysis

[physics]

Thank you for the reply.

I will try to compute PDOS instead of band structure.

[AsifShah]

Also, I would suggest looking into Fatbandstructure of your heterostructure.
That is a very useful tool, especially for 2D materials.

[physics]

Thank you for reply. I will look into it.