QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ph on August 13, 2013, 07:44

Title: How to plot Potential energy vs Distance in transport direction plot
Post by: ph on August 13, 2013, 07:44

Dear Sir,

To plot Energy Band (gap)profile vs Distance along  PN junction(in transport direction) is there any option in VNL?. Or any useful script?. Similarly  for LDOS vs Distance.Kindly help.

Kind Regards

Title: Re: How to plot Potential energy vs Distance in transport direction plot
Post by: zh on August 13, 2013, 23:26

No such option in vnl and script file. It is easy to write a short code of script to achieve it for your specific system. It is just a loop of distance for the calculation of energy band or LDOS.

Title: Re: How to plot Potential energy vs Distance in transport direction plot
Post by: ph on August 16, 2013, 08:07

Thanks a lot for kind response.

Title: Re: How to plot Potential energy vs Distance in transport direction plot
Post by: Sukhbir on April 15, 2016, 08:36

Can you please share the script file to plot potential energy vs distance plot

Title: Re: How to plot Potential energy vs Distance in transport direction plot
Post by: Jess Wellendorff on April 15, 2016, 11:12

I think the simplest way to perform a tightly sampled ProjectedLocalDensityOfStates and then extract the DOS along the device transport direction, and from there calculate the energy gap. I have uploaded a script that does this. Bear in mind that the PLDSO must be quite accurate (I used 501 energy points in the energy window where I expect the gap to be located). Also, a tolerance for "small energies" must be supplied, in order to determine if an energy should be considered inside or outside of the band gap.

Hope this is useful.

Title: Re: How to plot Potential energy vs Distance in transport direction plot
Post by: Sukhbir on April 15, 2016, 12:45

Thanks for your kind reply,

But still I am confused about How to extract the DOS along the device transport direction

Title: Re: How to plot Potential energy vs Distance in transport direction plot
Post by: Jess Wellendorff on April 15, 2016, 13:51

That's what you need the PLDOS analysis for. It computes the DOS along the transport direction (and you can plot it). The script for extracting and plotting the band gap simply extracts from the PLDOS the local DOS in a number of points along the C-direction.