DFT Studies of Band Gaps of the Fused Thiophene Oligomers

摘要

Sulfur-rich annulated oligomers and polymers have attracted growing interest owing to their desirable characteristics (electronic,optical,magnetic properties) for fabricating electronic and optical devices.Particularly,oligo-thiophenes composed of multiple thiophene rings joined by single bonds are among the most frequently studied compounds in organic semiconducting materials.Advantages of those molecules in these field are thought to attribute to their unique structural features:all sulfur atoms are positioned at the molecular periphery,facilitating multiple short intermolecular S…S contacts and increasing the effective dimensionality of the electronic structure so that they may posses enhanced transport properties.