[Pw_forum] MnSe-passivation

[peyman amiri]

I am working on a (100) free surfaces of NaCl type MnSe structures with (1 1 1) AF order, after passivation of Mn & Se surface atroms by Hydrogen atoms the band gap reduces a little (in compare of free surface without passivation) and from the results of cohesive energy we saw that the free surface MnSe is more stable than the free surface after passivation. Now i am sure that passivation is not needed in my work.

How can i show and prove this matter?

May these results be due to a computational errors? 

In principle when does we need to passive the semiconductor surfaces?  

Any suggestions will be appreciated. 
Thanks
Peiman
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Peiman Amiri
Computational Condensed Matter Research Lab
Physics Department, Isfahan University of Technology, Iran

Tel lab: +98 311 391 3733 Fax Office: +98311 391 3746 
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