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NEGF with gate voltage for molecular junctions
Date: 2018/07/22 21:43
Name: Dongzhe Li   <dongzhe.li@uni-konstanz.de>

Dear OpenMX developers and users,

I am a new user for OpenMX, I would like to look at the gate voltage effect on the zero-bias T(E) for molecular junctions.

I tried to test this in a simple system like benzene molecule bridged by two semi-infinite 1D chains. According to the manual, I just added the flag "NEGF.gate.voltage 1.0 # default=0.0 (in eV)". Then I have done the transport calculations with Vg = 0.0, +1.0, -1.0. I was expecting the shift of HOMO/LUMO levels on my transmission curve, but I got exactly the same curve for all 3 calculations.

My questions are as follows:

1. If I add the gate voltage, can we get some extra information in the output? I did not find them.

2. Vg(0) = 1.0 eV and -1.0 eV are too small to see the difference compared to the 0 gate voltage?

Any comments are appreciated, thanks.
Best regard,
Dongzhe

Univ. Konstanz, Germany
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Re: NEGF with gate voltage for molecular junctions ( No.1 )
Date: 2018/08/07 17:33
Name: T. Ozaki

Hi,

> If I add the gate voltage, can we get some extra information in the output?

To check whether the gate voltage is really applied or not, you can confirm
PDOS and vhart.cube.

If you do not see any change even if the gate voltage is changed from -1 to 1,
something must be wrong.

Regards,

TO
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