Electronic properties of durene crystals: Implications for charge transport

The electronic structure and charge anisotropy of durene (1,2,4,5-tetramethylbenzene) crystals is studied by means of the density-functional theory. Based on a comprehensive analysis of the band structure and effective-mass tensors, we propose that durene is a high-mobility material. We find lar ger bandwidths than those found for the common oligoacenes. Supplemented by an indepth analysis of the electron density, further insight is obtained into the anisotropy of this herringbone-stacked material. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.