Sir,
And this is MoS2 monolayer.
Sorry, I do not know how to insert image of my structure. I add the image of top view of MoS2 to the attachment.
The top vacuum and bottom vacuum are both 30 angstrom, which is long enough. The K point is 1x9x1, because is monolayer, so k point in A direction is 1. Others are the same as the work function tutorial.
The work function I got is 5.6 eV. As the band gap of MoS2 monolayer is 1.8 eV, the affinity of MoS2 is 5.6-0.9=4.7 eV. But this is bigger than the experimental value 4.2 eV.
Is 4.7 eV the supposed result in ATK-LDA, or I calculated it in a wrong way?
Thanks for your time.