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QuantumATK => Questions and Answers => Topic started by: Deep Singh on June 18, 2021, 09:53

Title: MoS2-Graphene Heterostructure
Post by: Deep Singh on June 18, 2021, 09:53
I am trying to make  a heterostructure of Graphene-MoS2.
I am using 3x3 MoS2 and 4x4 Graphene.
The paramters and optimisation parameters value is taken from the
reference work
https://doi.org/10.1063/1.5144078

I am not getting the bandstructure correct.
Also, the total energy is -27919.79 eV, while in the paper it is -500 eV.

I have attached the python script with this post.

I would like to know where am I getting wrong in the simulation.