Calculation of the electronic structure of 2D materials

[moyulyy]

Dear Shankar

I encountered some doubts when using jdftx to calculate the band structure of two-dimensional graphene-like materials.

1. How are the weights of the parameters ‘kpoint‘ set? In other words, when there are multiple k-points, what do different or identical weights mean? If the weight is set to zero, does it mean that the K-point has no contribution to the band structure?

2. The K-points I generated using the ’bandstructKpoints‘ script have the same weight. How does the script determine and give the weight?

3. I used jdftx to calculate the CBM, VBM and Fermi level of a 2D graphene-like material, but the results do not match those calculated by VASP. How can I correctly compare the band structures of the two software? In other words, does jdftx systematically overestimate or underestimate the band structure calculations relative to vasp? How should I go about understanding or resolving the different results calculated by the two software?

4. I noticed that calculations using solvation have an effect on the Fermi level of 2D graphene-like materials relative to calculations in vacuum alone. How can I understand the effect of solvation on 2D slabs?

Looking forward to your reply

Best, 
lyy