Energy range integrated for current calculation

shwhyshwhy

I used the script below to calculate the current:

calculation.name = ivc
calculation.control.temporaryDirectory = ./
calculation.IVCurve.systemObjectStatus = 'AllCalculated'
calculation.IVCurve.systemObjectFiles = NanodcalObject.mat
calculation.IVCurve.kSpaceGridNumber = [4 1 1]'
calculation.control.xml = true
calculation.IVCurve.energyInterval = 5e-2

I would like to know the energy range for integration, and can we tune it? More specifically, I'd like to understand how many times kBT is set above or below the chemical potential of the lead used in the integration process.

Thank you so much!

wantingz

Hi shwhyshwhy,

Thanks for the question.

At zero temperature, the integration range is the "bias window", i.e. from the Fermi energy of the lead to the bias voltage value V.
At finite temperature T, the range is from (E_f - a kT) to (eV + a KT), where a is a parameter. The default value is a=3.
For certain situations, like calculating off-current, you may need to set a=10.

Hope this helps. Let me know if you have any further questions.

shwhyshwhy

Dear wantingz

Thank you so much for your response! It is very helpful.
Could you please direct me to where I might change the parameter 'a' in Nanodcal input files? Thank you!!