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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