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QuantumATK => General Questions and Answers => Topic started by: MuYanqi on December 29, 2018, 15:10

Title: How does ATK realize the alignment of Fermi level for two different electrdoes?
Post by: MuYanqi on December 29, 2018, 15:10

Dear ATK staff and ATK users
For the MoS₂/WS₂ in-plane heterojunctions. Electron transport properties of the molecular junctions are calculated by NEGF method. The Fermi levels of the left and right electrodes are E_F(L), E_F(R), respectively. E_F(L) is not equal to E_F(R).   How does ATK realize the alignment of Fermi level for two different electrdoes?

Title: Re: How does ATK realize the alignment of Fermi level for two different electrdoes?
Post by: Ulrik G. Vej-Hansen on January 2, 2019, 09:52

The two electrodes are not aligned with respect to each other, but only their own internal references, as all other bulk systems. However, the central region is aligned to the electrodes at each end, and the point of the device calculations is then to model the electronic structure under those boundary conditions. For more a more detailed explanation, please see this description: https://docs.quantumwise.com/manual/NEGF.html