My Community

Dear everyone,
I have a question and hope everybogy give me some advice. I'm studyig a semiconductor material, and I want to know the contribution of each atom to the valence band and conduction band, and the gap value is determined by which atoms, how can I do ? Thank you very much!
xfh

Hi xfh, I think your problem can be solved by the pDOS and band structure calculations. And the energy gap of a semiconductor is up to its energy band.