NEGF with gate voltage for molecular junctions|
- Date: 2018/07/22 21:43
- Name: Dongzhe Li
- 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.
Univ. Konstanz, Germany