Author Topic: Bandstructure of B-P nanosheet not calculated correctly  (Read 1448 times)

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Offline sguha

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I am trying to calculate the bandstructure of Boron phosphide nanosheet, however I am getting 0 ev direct bandgap which is not correct.
I am attaching the script file, can someone please help me?
Reference: H. Li, Y. Zhou, and J. Dong, ‘First-Principles Study of the Electron Transport Properties of Graphene-Like 2D Materials’, Nanoelectronics and Materials Development. InTech, Jul. 27, 2016. doi: 10.5772/64109.

Offline Anders Blom

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Re: Bandstructure of B-P nanosheet not calculated correctly
« Reply #1 on: April 6, 2024, 20:23 »
The paper you refer to is done with DFT, but your model in the script is using an extended Huckel model. That might work, sometimes, and would save a lot of time, however as your test shows, for this system the Huckel parameters do not give the correct band structure etc for B-P, thus it cannot be used.

You might try other parameters such as the Muller or Hoffmann models, and also it will be important to perform the calculations self-consistently since there will be significant charge transfer between B and P atoms (might try that with Cerda parameters too but I doubt it will work, as the two parameter sets you are trying to mix come from fits to AlP and BN).

I think your main option will be DFT in this case.
« Last Edit: April 6, 2024, 20:27 by Anders Blom »

Offline sguha

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Re: Bandstructure of B-P nanosheet not calculated correctly
« Reply #2 on: April 9, 2024, 06:33 »
Thank you. After doing DFT, I got closely accurate bandgap of 0.89ev.