How to simulate the IV curve of the monolayer MoS2?

[wanghao1889]

Dear QuantumWise team：
           I am a new learner of ATK. Nowadays, i want to simulate the the IV curve of the monolayer MoS2. Since the monolayer MoS2 is a semiconductor, a very long electrode may be needed. So i use the doping monolayer MoS2 as the electrode to lower the length of the valid electrode. But i have a question that the optimal structure of the doping MoS2 shoule be different from the one of undoped MoS2, so there must be a mismatch at the interface when they are contaced. I wonder which one of the optimal structures should i use?
I look forward to your help.

[Petr Khomyakov]

You may go through these tutorials to learn about the electron transport calculations in QuantumATK, https://docs.quantumwise.com/tutorials/atk_transport_calculations/atk_transport_calculations.html,
https://docs.quantumwise.com/tutorials/inas_p-i-n_junction/inas_p-i-n_junction.html,
https://docs.quantumwise.com/tutorials/graphene_nanoribbon_device/graphene_nanoribbon_device.html
and search for many other at https://docs.quantumwise.com/.

What exactly do you call "structure", electronic structure or atomic structure? For atomic structure, you do not need to do any extra optimization for doped MoS2. Regarding the mismatch in the electronic structure, you will have n-i-n or p-i-n, o p-i-p junction depending on the doping of the electrodes. You can also add real metal electrode layers on top of your MoS2 sheet if you want to avoid using doped MoS2.   

[wanghao1889]

  Thank you very much！According to your suggestion, it seems I don't have to optimize the atomic structure of the doped MoS2 as a electrode! I will try it soon.

[Petr Khomyakov]

It is not exactly what I wrote. I assume that you have already optimized structure of bulk MoS2, and then build the device using 'Device from bulk'. Then you do not need to optimize the electrode again after doping it with electrons or holes.   

[wanghao1889]

  Thanks you very much！I do understand what your mean. I have already optimized the undoped MoS2 structure according the guide. Thanks for your kind advice.