QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sowjanya on June 26, 2013, 12:25

Title: Modelling Composition of ZnO with CeO2
Post by: sowjanya on June 26, 2013, 12:25

Dear ATK Gurus

I would like make a model of doped ZnO in the sense that, 2% of CeO₂ is present in the ZnO. Would anyone please direct me about the procedure of such modelling?

Best regards

Sowjanya

Title: Re: Modelling Composition of ZnO with CeO2
Post by: zh on June 27, 2013, 01:35

There are too many studies on such modelling of  doped semiconductors. For such general question, please first refer to the literature.

Because the dopant content is low, a very common way is to build a suitable size of ZnO supercell and then to substitute one of Zn atoms by a Ce atom.

Title: Re: Modelling Composition of ZnO with CeO2
Post by: JV on November 8, 2013, 19:11

calculate the ratio of ce atoms in the unit ell/suercell of ZnO to replace some of the Zn/ O atoms to get 2 at.% doping,done!