Role of band gap in Amset input

Hi Alex

I performed electrical transport calculations for 2 systems using GGA-PBE. However, referee suggested me to use at least meta-GGA (mBJ) band gap. He further added that to avoid expensive calculations, just take PBE results and feed the band gap (by mBJ) manually in the Amset input. I did the same, however, results were exactly same. The band gap values are 0.30 (0.90 by mBJ) eV. I wonder the role of band gap in the Amset input. I am curious to know the reason behind the exact same results.

Looking forward to hearing from you.


The band gap will only impact the transport results if the band gap is very small such that bipolar conduction occurs (e.g., both the valence and conduction band are occupied simultaneously).

This can occur for systems with <0.5 eV band gaps if the temperature is large, e.g., >800 K. Or at lower temperatures for smaller band gaps. Otherwise the band gap is unlikely to impact the results significantly.

1 Like

Okay. These results are for 300 K.

Thank you very much for the response.