Which correlation functional best estimates the bandgap of FAPbI3?

30 April 2021 1 7K Report

I have tried GGA PBE sol, GGA PBE , LDA, GGA PBE with grimme dispersion. All seems to overestimate the bandgap (>2 eV) ideally it should be 1.4 eV to 1.6 eV.

Md. Rasidul Islam

You can also try HSE06.

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