I am attempting to replicate figure 3b in (
J. Phys. Chem. C 2017, 121, 27351−27356,
DOI: 10.1021/acs.jpcc.7b10000) and I am having a hard time determining the Pb 1s energy eignvalues in VASP. Are these just the values given in the POTCAR divided by the total number of Pb atoms?? Or is this a value averaged over the eigenvalues given in the EIGENVAL file?? If the second is the case, is there an easy way to parse this data??
I have calculated the relaxed structures for PbS and CsPbBr3 in bulk, the (100) faces for 3,5 and 7 atomic layers, and the interface between (100) faces for 3,5, and 7 atomic layers, all with the LOCPOT (local potential) calculated. I've used the MacroDensity program to find the vacuum potentials and potential differences, but I don't quite understand how one finds the core and bulk Pb 1s values as described in the supplemental information of the above paper. I have looked at (PRL 1987, vol 59, no1, Role of d Orbitals in Valence-Band Offsets of Common-Anion Semiconductors, DOI: doi.org/10.1103/PhysRevLett.59.144) and (DOI: http://iopscience.iop.org/0953-8984/23/33/334210) but I am still fairly new studying interfaces using VASP, so these are currently a bit over my head.
So, any help is greatly appreciated!!
For anyone interested, one uses ICORELEVEL = 1, and the values are output after the last self consistent step in the OUTCAR. One the takes the difference between the bulk and surface to calculate band offsets.
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