QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rana on April 16, 2018, 11:09

Title: graphene nanoribbon / silicene nanoribbon heteroctructure
Post by: rana on April 16, 2018, 11:09

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.

Title: Re: graphene nanoribbon / silicene nanoribbon heteroctructure
Post by: Petr Khomyakov on April 16, 2018, 11:52

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

Title: Re: graphene nanoribbon / silicene nanoribbon heteroctructure
Post by: rana on April 17, 2018, 05:31

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.

Title: Re: graphene nanoribbon / silicene nanoribbon heteroctructure
Post by: Petr Khomyakov on April 17, 2018, 16:22

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