Attractive Tetraceno[2,3-b]thiophene Derivatives for Organic Transistor Applications: A Theoretical Analysis

作者：Arulmozhiraja Sundaram^*; Ohno Takahisa

来源：Journal of Physical Chemistry C, 2008, 112(42): 16561-16567.

DOI：10.1021/jp8058382

We propose new semiconductor candidates based on recently synthesized tetraceno[2,3-b]thiophene for p-type organic transistor applications. The proposed model semiconductor organics are 5,12-bis(trimethylsilylethynyl)tetraceno[2,3-b]thiophene and 5,12-bis(triethylsilylethynyl)-tetraceno-[2,3-b]thiophene. The suitability of these proposed model organics as p-type semiconductor materials for the organic thin-film transistor applications were tested theoretically by studying their electronic parameters that are essential for ideal semiconductor candidates. For this purpose, density functional theory calculations were made to calculate their band gaps, excitation energies, and hole-reorganization energies. Eleven other p-type semiconductor organics including the well-known, and popular alkynyl pentacenes and anthradithiophenes were also studied. The results derived in the present study clearly indicate that these proposed organics show better oxidative stability and have band gaps lower than those of many of the known semiconductor candidates. The reorganization energies obtained for these model candidates are similar to those of alkynyl anthradithiophenes that are proven to have hole-carrier mobilities within the range necessary for useful commercial devices.

• 出版日期2008-10