On Thu, Sep 10, 2015 at 03:48:01AM -0700, sikander Azam wrote: > Resp. Prof. Víctor Luaña > Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV > band gap, but when I doped Nitrogen at Oxygen site then I get metallic > nature. This is the confusion.
Sikander, Then you are trying to simulate a N:SiO2 system. You must explore the concentration of the N impurity in your SiO2 host and how to model the charge compensation of replacing the original O(-2) center by a N(-3) one. SiO2 is basically an ionic system, after all. No doping at small concentrations will transform that. Good luck, Víctor _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html