QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: praveendwivedi on March 13, 2014, 11:37

Title: how i will made the heterostrcuctutre of graphene-MoS2
Post by: praveendwivedi on March 13, 2014, 11:37

I am beginner of ATK so how i will calculate the band-structure of graphene-MoS2 ?please any one help me?

Title: Re: how i will made the heterostrcuctutre of graphene-MoS2
Post by: zh on March 14, 2014, 14:11

You can use the "interface tool" in VNL to construct a supercell with graphene/MoS2.

Before you do the construction of graphene/MoS2 system and the related calculations, you may read the following paper:
 Yandong Ma,   Ying Dai, Meng Guo,   Chengwang Niu and   Baibiao Huang, Nanoscale, 2011,3, 3883-3887
http://pubs.rsc.org/en/content/articlelanding/2011/nr/c1nr10577a#!divAbstract
Graphene adhesion on MoS2 monolayer: An ab initio study

Then you would find lots of hints: e.g., how large the sizes of graphene and MoS2 should be chosen to make the lattice be-matched.