Electronic Properties of the 2,6-Diiododithieno[3,2-b:2′,3′-d]thiophene Molecule and Crystal: A Joint Experimental and Theoretical Study

The electronic properties of the 2,6-diiododithieno[3,2-b:2',3'-d] thiophene molecule and crystal are investigated by means of UV-vis spectroscopy, cyclic voltammetry, X-ray crystallography, and density functional theory. The experimental and calculated properties of the compound are compared to those exhibited by the parent molecule, dithieno[3,2-b:2',3'-d]thiophene. Quantum-chemical studies of the 2,6-diiododithieno[3,2-b:2',3'-d]thiophene crystal suggest uniaxial hole-transport character with an effective mass of about 2m(0), comparable to that in the pentacene single crystal.