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 2m₀, comparable to that in the pentacene single crystal.