Study on charge mobility of hexathiapentacene and its selenium analogs

The relationship between molecular geometries, crystal structures and charge mobilities of hexathiapentacene (HTP) three its derivatives (2Se-HTP, 4Se-HTP, 6Se-HTP) were studied using the density functional theory combined with a hopping mechanism at level. effect Se substitution on mobility was discussed. calculated results showed that exhibit good planarity geometries show little variation during transfer process. electron is 1.20 cm2 V-1 S-1 for HTP 2.30 6Se- -HTP, which are much larger than corresponding hole ones, indicating 6Se-HTP candidates n-type organic semiconductors. However, 2Se-HTP 4Se-HTP have comparable motilities suitable ambipolar