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QuantumATK => General Questions and Answers => Topic started by: manishk19 on December 13, 2017, 11:30

Title: How Substitutional doping of 2d material with 3d material can be done
Post by: manishk19 on December 13, 2017, 11:30

2d material such as graphene and 3d material such as GaN.
Can it be possible by replacing one atom of carbon by gallium and one atom by nitrogen

Title: Re: How Substitutional doping of 2d material with 3d material can be done
Post by: Ulrik G. Vej-Hansen on December 14, 2017, 13:48

It is certainly possible to create a graphene unit cell and replace one atom with Ga and one with N. However, this will will not introduce any buckling. I suggest that you then apply a small distortion to break the symmetries before doing a geometry optimization with your method of choice. You can break the symmetries by using the "Rattle" tool in the top bar of the Builder. See also more information here: https://docs.quantumwise.com/tutorials/builder_manual/builder_plugins/builder_plugins.html