QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: 395235863 on March 21, 2016, 18:14

Title: Bandstructure superposition
Post by: 395235863 on March 21, 2016, 18:14

Dear QuantumWise Staff,

How to plot pic1(a)?

Are following steps right?
1.calculate the bandstructures of [MoS2 without contact] and [Au-MoS2 contact system] respectively
2.get the Fermi energy (Ef) of [MoS2 without contact] and [Au-MoS2 contact system] respectively
3. plot the bandstructure of  [Au-MoS2 contact system], Ef is the Fermi energy of [Au-MoS2 contact system]
4.plot the bandstructure of  [MoS2 without contact] and shift it by adding the difference in energy between the Fermi energy of[MoS2 without contact]and the Fermi energy of  [Au-MoS2 contact system]

Thank you very much!

Title: Re: Bandstructure superposition
Post by: zh on March 22, 2016, 04:38

How do you align the Fermi levels of two different systems? You can't align the values of Fermi levels  directly from the output files of your calculations for different systems.
You have to align them by taking a common reference (e.g., vacuum energy level if you use slab model for your systems).

Title: Re: Bandstructure superposition
Post by: 395235863 on March 22, 2016, 09:06

The effective potentials of boundary(i . e . vacuum energy level in my slab model) are same.
Then i align the values of Fermi levels  directly from the output files of calculations for different systems.
Am i right?
Can you explain it in detail?
Thank you very much!