Transiesta with additional charge

Asked by Minseon Gu on 2019-07-31

I am trying to calculate transport properties in MoS2 nanoribbon with S vacancy.

When a sulfur vacancy exists in the scattering region, I wonder if I can add additional charges into the defect states.
Is it possible to calculate the transport properties of a system with an additional electron?

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Nick Papior (nickpapior) said : #1

See the flag NetCharge.

However, be aware that this merely adds/removes charges in the total number of electrons. I.e. you can't *choose* where the electron resides and thus when doing transiesta calculations you may end up in situations where the electron would prefer to be taken from the electrodes. In such cases you can't rely on the results unless you are extremely careful that the electrodes are equivalent in the electrode calculation and in the device calculation.

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