QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: amanpreet on January 16, 2012, 02:34

Title: Simulation and study opticals effects of graphene on different substares
Post by: amanpreet on January 16, 2012, 02:34

I am new to this forum. Quantumwise is a nice simulation software and very informative too. I am just curious can we do epitaxially (layer by layer) grown nanodevice simulation on this. For e.g I want to study if we place a graphene layer on top of Si or Sic . How will it change the light absorption capacities and optical spectrum of graphene or silicon.One more question , how do we decide the sampling points.

Title: Re: Simulation and study opticals effects of graphene on different substares
Post by: amanpreet on January 16, 2012, 19:08

Please can somebody help me in this?

Title: Re: Simulation and study opticals effects of graphene on different substares
Post by: zh on January 17, 2012, 04:01

Before considering the optical properties of graphene on different substrates, it is more important and meaningful  to study what is the effect of substrate on the electronic structure of graphene. For such topic, you may check the literature.

For graphene, since it is a system with zero gap,  you may need a dense k-mesh for the k-point sampling.

Title: Re: Simulation and study opticals effects of graphene on different substares
Post by: kstokbro on January 17, 2012, 10:32

I recommend that you try the tutorial
http://www.quantumwise.com/documents/tutorials/latest/SiliconOptical/index.html/
which gives an introduction to the calculation of optical properties with ATK