Ab initio study of the electronic structure of the crystalline high-mobility organic semiconductor 1,4-diiodobenzene

Abstract

We use ab initio crystalline calculations to explore the role of iodine in determining the properties of 1,4-diiodobenzene. The results strongly suggest that the large halogen is an important or perhaps the dominant determinant of the ability of diiodobenzene to transport holes. We conjecture that the high mobility of diiodobenzene is due to a combination of electronic and phononic effects, both influenced by the presence of the iodine.