Quantitatively comparing density of states calculations?

[jderiseis]

Hello,

I am currently doing a study on how different adsorbates passivate defects in a 2D material of interest. These adsorbates range in size from a couple atoms to ~40 atoms. I have obtained Density of States plots for all of these and have integrated over the midgap trapping state, but I was wondering if I should also normalize these plots by the number of atoms and/or electrons in the calculation? Any feedback on this would be appreciated!

Thanks!

[ahampel]

Hi jderisels,

Thank you for reaching out. I think this is almost a scientific question and I would recommend to check in literature how other people analyzed and plotted the DOS in this case?

But, I would say that it makes sense to integrate the DOS over the midgap trapping state to evaluate how different adsorbates passivate the defect. And normalizing by the number of electrons may be useful if you want to compare the relative importance of the midgap state in each system. However, since you’re interested in defect passivation, which is typically local, you might also consider using projected DOS (PDOS) or local DOS on the defect atoms and their nearby environment (see also https://www.vasp.at/wiki/index.php/LORBIT) . This gives a more direct picture of how the adsorbate influences the defect states. Maybe it makes even sense to check out the creation of Wannier functions for these states to analyze them further (https://www.vasp.at/wiki/index.php/Cons ... r_orbitals) ?

Best,
Alex H.