I know we can edit the layers (and make different cifs) and do the calculation for each layer separately to find their HOMO-LUMO. But I was wondering if there's a way to calculate HOMO-LUMO of each layer, while the layers are stacked in the heterostructure in a single cif. Thanks!
*I'm using Quantum Espresso. But I guess the problem is same the regardless of the code one is using.
Have you considered calculating the atom-projected density of states for the whole system and then summing the atoms in each layer to provide the layer-by-layer density of states?
You could then infer the HOMO-LUMO gap for each layer.
I hope that helps!
Thank you Jack S. Baker for your suggestion. Actually, the two layers both contain non-metallic crystal, which include carbon-hydrogens in each one of them. So I'm not sure if I can differentiate those carbon and hydrogen between each layer when trying sum up the atoms from PDOS. Do you have any suggestions how I may do that? Like how I am supposed to distinguish the carbons from each layer? Thanks again!
Atom projected (site projected) DOS calculations almost always produce output for sites indexed based on the order you defined your coordinates in the input file.
So, if you know which atom is which in your input, it should be no problem working out which ofns to sum.
If your heterostructure is large, it may be convenient to use the ASE interface for QE to work out which atom indexes belong to which layer.
I hope this helps.
Thank you very much for your valuable suggestions! I greatly appreciate it!
Dear Mohanned Alanber
Can you please elaborate this a little bit, or perhaps share some links/resources regarding this? I'm interested to know how I should approach this with Gaussian. Thanks!
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