Author Topic: Fermi level position for a semiconductor (SnO2) as an electrode  (Read 5438 times)

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Offline Qiang Fu

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Dear Experts,

I have a question about the Fermi level position for a semiconductor (SnO2) as an electrode.

For metallic system, the position of Fermi level is determined by the filling of electrons, since Fermi level crosses  the Density of State. For semiconductor, in principle, the position of Fermi level could be placed at any place between valence band maximum and conduction band minimum. But when the semiconductor is used as an electrode, its Fermi level should be equal to that of another electrode (a metallic system in our studies) when the bias is zero. In this case, the Fermi level position of the semiconductor is important.

From band structure calculations of SnO2 bulk, we found that the Fermi level of SnO2 is put at the conduction band minimum (in attached figure). Could you please tell me whether the Fermi level will be placed at the same position, i.e. the conduction band minimum of the electrode, in a transmission calculation (Bias = 0V)?

Thank you very much for your answer.

Best regards,
Qiang

Offline Anders Blom

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Re: Fermi level position for a semiconductor (SnO2) as an electrode
« Reply #1 on: September 2, 2014, 22:36 »
I have seen this effect when you have too few k-points, try to increase that. Also, which version of ATK? We have improved the accuracy of the Fermi function in ATK 2014.

Offline Qiang Fu

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Re: Fermi level position for a semiconductor (SnO2) as an electrode
« Reply #2 on: September 4, 2014, 16:30 »
I have seen this effect when you have too few k-points, try to increase that. Also, which version of ATK? We have improved the accuracy of the Fermi function in ATK 2014.

Hi, Anders,
Thank you very much for your reply.

We have performed a new calculation for SnO2 bulk, with an increased k-points grid (12x12x18, in previous calculation, it is 8x8x12), and the newest version (2014.c1, in previous calculation, it is 13.8 ). Both calculations give the same bandgap value. The only difference is that in the new calculation, the Fermi level locates a bit lower (0.136 eV below the conduction band minimum; in previous calculation, it is 0.054 eV below), but still around the conduction band minimum.

My question is: when the SnO2 bulk is used as an electrode, will the Fermi level locate at the same place, i.e. a bit below the conduction band minimum?

Thank you for the answer.
Best regards,
Qiang


Offline Anders Blom

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Re: Fermi level position for a semiconductor (SnO2) as an electrode
« Reply #3 on: September 4, 2014, 23:38 »
I think this was a problem in 13.8 which is fixed in 2014. You should check that. But yes, if you use 13.8, the Fermi level will be in that position in the electrodes.

Update: Ok I see you did run 2014. Can you post the script, I think it's odd, the Fermi level should be in the middle of the gap. We can investigate a bit. But also try an odd k-point mesh - ATK doesn't have even Gamma-centered meshes, so if you exclude the Gamma point by using an even mesh, perhaps this can happen also...

Offline Qiang Fu

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Re: Fermi level position for a semiconductor (SnO2) as an electrode
« Reply #4 on: September 5, 2014, 11:00 »
I think this was a problem in 13.8 which is fixed in 2014. You should check that. But yes, if you use 13.8, the Fermi level will be in that position in the electrodes.

Update: Ok I see you did run 2014. Can you post the script, I think it's odd, the Fermi level should be in the middle of the gap. We can investigate a bit. But also try an odd k-point mesh - ATK doesn't have even Gamma-centered meshes, so if you exclude the Gamma point by using an even mesh, perhaps this can happen also...
Hi Anders,
Thank you very much for your reply.

You are right, when an odd k-point mech was used for SnO2, the Fermi level locates in the middle of the gap. It happens also in version 13.8.2 :)

Best regards,
Qiang