graphene nanoribbon / silicene nanoribbon heteroctructure

[rana]

I am trying to simulate the Graphene nanoribon (GNR)/ silicnen nanoribbon (SiNR) heterojunction. I am stuck in the simulation. I want to know how to define the work function of the two material for the GNR/SiNR heterojunction.

[Petr Khomyakov]

Could you explain in more detail what you mean by "work function of the two material for the GNR/SiNR heterojunction"?

[rana]

I am trying to simulate a GNR-SiNR hetero junction. Both the materials have different band gaps and electron affinity. So how can we define the  valence band or conduction band discontinuity at the interface of GNR-SiNR junction. Also I would like to know if the band gaps are taken care by the ATK code itself and there is no need to define the band gaps manually for each of GNR and SiNR.

[Petr Khomyakov]

I think you may adopt the method described in the following tutorial: https://docs.quantumwise.com/casestudies/ag_si_interface/ag_si_interface.html.