BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility

In the present work, two dipyrro-boradiazaindacenes (BODIPY) derivatives functioning as novel high-performance organic semiconductors are investigated by theoretical method. These two isomeric complexes are demonstrated to have large electron-transfer mobility, which means they are favor to be n-type organic semiconductors. The highest electron-transfer mobility appears at the same packing style in two crystals. The intermolecular distances of the packing style are nearly same, 4.994 Å in crystal 1 and 5.283 Å in crystal 2. However, their electron-transfer mobility changes significantly. The mobility of crystal 2 with better planar molecular structure is 0.291 cm2 V−1 s−1, which is 13 times larger than that of crystal 1 as 0.022 cm2 V−1 s−1. The significant difference of carrier mobility is ascribed to the little structural difference of these two isomers. It has been demonstrated that both crystal 1 and 2 show remarkable anisotropic behavior. This study will undoubtedly provide a new understanding of isomerization on designing novel organic semiconductors.

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► Isomer effect on carrier mobility of two BODIPY derivatives is studied.
► We calculate the carrier mobility by the Marcus-Hush theory.
► Mobility of two crystals shows remarkable anisotropic behavior.
► We find isomer effect plays significant role on the mobility.
► Better planar structure enhances carrier mobility of isomers.