try to do in  MATLAB

BandProf is a good and  easy  to use :

https://www.utdallas.edu/~frensley/hlts/bandprof1.html

There is a Band diagram program from Boise state university free to download.

http://nano.boisestate.edu/research-areas/multi-dielectric-energy-band-diagram-program/

SILVACO do it well.

Depends on the materials you work with. If it is fairly common materials there's some commercial softwares: silvaco, tibercad (disclaimer: I'm affiliated), nextnano. You may download a trial, where available. If you need a free one you may find something on www.nanohub.org

Free, Gregory Snider's 1D-poisson solver: http://www3.nd.edu/~gsnider/

There is a freeware WinGreen that my research group has extensively used for sanity check on band models generated using SILVACO:

http://www.science6.com/physics/condensed-matter/semiconductors/WinGreen-Simulation-Package-l57638.html

MM

A fast way could be nextnano

 Svisual in sentaurus TCAD

 Slivaco  and Sentaous  can help you for your work. However  for atomistic level   study ATK software  is  very   good.  Silvaco  helps only  device  level .

Good luck||||||||||||||||||||||||||

SILVACO is very good software..

Hello Dhananjay , 

Check out the following post , u will get all the answers for ur query

http://www.researchgate.net/post/How_to_obtain_the_energy_band_structure_of_the_semiconductors ,

 Hii Friends

 Silvaco and sentaurus  both  help us for  ploting  band diagran at  device  level analysis.

 my friend can go user  manual for both  tools.it is easily  available at  Google

Good luck|||||||||||||||||||||

Hii,

Dhananjay, if you are doing your research work like physics based modeling, analysis MATLB can also help you.

Good luck||||

BandEng is good and easy for 1D equilibrium energy band diagrams. 

Hi Dhananjay,

The Answers of Shiromani are absolutely correct. You can use any one software like ATLAS from Silvaco or Sentaurus from Synopsis for the energy band diagram plot. After simulating the structure, go to (Tools>Cut line), then in any direction (Horizontal or Vertical) as per your requirement. After cutting check all the parameters like potential, electric field, energy band.....etc.....Hope it will help you....

what is SILVACO

Dear D.K. Dhruv,

I use Silvaco Atlas for device simulations, but if you are looking for a fast, quick and practical 1-D band diagram simulation of heterojunctions I would strongly recommend AFORS-HET. Besides it is a free software.

You can download it here:

https://www.helmholtz-berlin.de/forschung/oe/ee/si-pv/projekte/asicsi/afors-het/index_en.html

If you have questions regarding either Silvaco or AFORS-HET, I hope to be of help.

Best regards

Band Diagram Calculator: https://www.banddiagramcalculator.com/

Dear Dhananjay Dhruv,

Please check out the following links, it may be useful

1. https://www.boisestate.edu/nano/research-areas/multi-dielectric-energy-band-diagram-program/

2. http://savrasov.physics.ucdavis.edu/Projects/Research/LmtART/text.htm

3. https://band-diagram-program.software.informer.com/

4. https://www.banddiagramcalculator.com/

5. https://www.nusod.org/inst/soft_nano.html

6. https://www.mathworks.com/matlabcentral/fileexchange/29888-calculation-of-energy-bands

7. https://en.freedownloadmanager.org/Windows-PC/Band-Diagram-Program-FREE.html

you can use device simulators like silvaco and sentaurus. its very easy to simulate any heterojunction but remember you should define coarser meshes in the interface of heterojunction.