Changing two probe system to 3 terminal device.

[ali.zahir]

Dear sir,

Can I change two probe molecular system (for example au_dtb_au_geom) to three terminal device by introducing "metallic Box" in the "central region" ? Is this the right way?

Regards

Ali Zahir

[Anders Blom]

Technically yes, although you also need to modify the boundary conditions - clearly, the structure is no longer periodic in the direction of the gate.

But if your structure is really like Au-DTB-Au, I don't think it's very physical to try to squeeze in a metallic "gate" the size of a benzene molecule or smaller. A more relevant option might be to add some charge to the molecule (that's basically what the gate does anyway).

[ali.zahir]

But if your structure is really like Au-DTB-Au, I don't think it's very physical to try to squeeze in a metallic "gate" the size of a benzene molecule or smaller. A more relevant option might be to add some charge to the molecule (that's basically what the gate does anyway).

Thank You for your reply.

I will now try the option of adding charge to molecule. but before doing this I have a question. Can we introduce charge in DeviceConfiguration(Two Probe system)? As in two probe system the extra charge in the device region would die out into the electrodes and the net charge would vanish out.

Could you tell me the reference to find procedure for adding charge in two probe system.
 
Regards and Thanks