How to achieve the reservoir doping when using TBTrans?

Asked by Zifeng Wang on 2019-05-24

Dear Experts:

I am a new user of Seista. I used the sisl Python module to generate a electrode .nc file and a two terminal device .nc file for a general graphene nanoribbon.

I want to do a n-doping in these two electrodes to make them behave like the metal electrodes. What should I do to achieve this goal ? Should I use sisl or TBtrans or something else ?

Sorry for my poor English and your reply will be highly appreciated.

Question information

English Edit question
Siesta Edit question
No assignee Edit question
Solved by:
Nick Papior
Last query:
Last reply:
Nick Papior (nickpapior) said : #1

You need to create the electronic structure according to an n-doped system using sisl (again).

Zifeng Wang (whumaple) said : #2

The empirical parameter, say, 0.0 and -2.7, seem just apply to the non-doped graphene system.

Can I use these parameters to make a non-doped Hamiltonian and do something extra to get a doped Hamiltonian ?

Or I should get the corresponding TB parameters (on-site energy and hopping energy ) which can describe the n-doped system, and use these parameters to create the electronic structure ?

Best Nick Papior (nickpapior) said : #3

For orthogonal basis sets (as in this case) you need only change the on-site of the doped regions.

Zifeng Wang (whumaple) said : #4

Thanks Nick Papior, that solved my question.