Help!

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xfh · #1 Post by **xfh** » Thu Feb 28, 2008 1:42 pm

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

lcyin · #2 Post by **lcyin** » Wed Mar 05, 2008 12:46 am

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.