There are many hybrid functionals (HSE06, PBE0, B3LYP) which are used for the calculation of band gap of the semiconductors. Could anyone tell me with references which hybrid functional(s) is more accurately predict the band gap in comparison with that of experimentally measured band gap in any material?
Secondly, which hybrid functionals are comparatively more or less computationally expensive?
Looking for your valuable comments/suggestions, please.
Thank you.
I advice you to use HSE.
For the Band gap calculations of semiconductors, HSE, produce errors over five times smaller than standard DFT results. Also the computational time needed for these calculations is within a factor of two to four of pure DFT calculations. But HSE calculation converges very rapidly compared to PBE0.
You ca also see this thesis;
I advice you to use HSE.
For the Band gap calculations of semiconductors, HSE, produce errors over five times smaller than standard DFT results. Also the computational time needed for these calculations is within a factor of two to four of pure DFT calculations. But HSE calculation converges very rapidly compared to PBE0.
You ca also see this thesis;
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