The results of AMSET for mobility of organic crystals are two orders of magnitude different from the experimental results

AMSET
1

Dear Alex，
Recently, I have been trying to calculate the mobility of organic crystals (tetrathiafulvalene, TTF) using AMSET. Fortunately, I successfully obtained the mobility values of TTF crystals through the tutorial. However, the final mobility result by AMSET was about 1000 times (200~400 cm2/(V s)) larger than the experimental value (0.1~1.2 cm2/(V s), DOI: 10.1063/1.2784970).

I have stored the relevant calculation files in the below hyperlink.

I would appreciate it if you could check to see what went wrong.

Best wishes,
Yakui

https://jbox.sjtu.edu.cn/l/Q1zuqX

2

Hi muyakui, AMSET does not include optical phonon scattering, it could be that this is very important for your system and hence the mobility is overestimated.