Topics

1

General Questions and Answers / DFT typically underestimates the gap by quite a lot.

« on: April 19, 2013, 05:55 »

Hello, everyone,

I study the effect of gate voltage on the electronic transport in ATK 2008.10. DFT typically underestimates the gap by quite a lot.  What does this mean for the gate voltage?

2

General Questions and Answers / the question about the gate voltage in ATK

« on: April 17, 2013, 11:44 »

Hello,  everyone
I study the effect of gate voltage on the electronic transpoort of molecular device. The gate voltage is applied on the left of the molecule only. The reviewer ask the below queation:
It is unclear from the paper how the 'gate' voltages translate into orbital energies.  Did the
author’s take the voltage of  'gate' and apply that uniformly to the atoms of the 
molecule?  If this is the case then the result is not physical, since each gate will contribute to
the energy shift on all atoms nearly identically (since the capacitance between each gate and
atom is nearly identical).  This is a major problem with this manuscript.
How can I answer? Thanks.

3

General Questions and Answers / the question about coherent electron transport scheme and the Phonon-assisted e

« on: February 16, 2011, 05:30 »

In a molecular device composed by metal electrode-single molecule-metal electrode, I investagate the electronic transport properties within the voltage range (-3, 3V) by applying ATK, and especially address the NDR at relatively high voltage.Reviewer commented on the paper and said that one should be very careful that the coherent electron transport scheme is only applicable to the low-voltage regime (usually not beyond 1 V). Phonon-assisted electron transport may be dominant at high voltages (see for instance, J. Phys.: Condens. Matter 19 103201). I want to know how to make a response ?