Theoretical study of polythiophene and its derivatives

• Main Author: 葉章弘
• Other Authors: 王伯昌
• Format: Others
• Language: zh-TW
• Published: 2004
• Online Access: http://ndltd.ncl.edu.tw/handle/28986939256800350042

碩士 === 淡江大學 === 化學學系 === 92 === Polythiophene has high π-electron conjugated structure.It,s can be applied on organic semi-conductor material,like OLED、PLED and OFET,Electron-drawing groups and electron-withdrawing groups can affect the Egap of polythiophene. This article discusses the Egap of polythiophene that with electron-drawing groups and electron- withdrawing groups. The electron-drawing groups and electron-withdrawing groups affect onπ-electron conjugated structure and Egap. The theoretical method are ZINDO//AM1 ,ZINDO//PM3 and ab-initio TD-DFT。In electron-drawing groups substituted poly-thiophene,they are alkylgroups,OCH3,OH,NH2,PITN,PEDOT,SCH3, and poly(2-decylthieno[3,4-β]thiophene),all of the polythiophene with electron-drawing groups that the Egap are lower than polythiophene and the order of Egap is alkyl-PTH＞PEDOT＞SCH3-PTH＞poly(2-decylthieno[3,4-β]thiophene)＞OH-PTH＞NH2-PTH＞OCH3-PTH＞PITN。Viewed in electron-withdrawing groups substituted polythiophene aspect，they are CF3、Cl、NO2、CHO and COOH，all of the electron-withdrawing groups substituted polythiophene that the Egap are higher than polythiophene and the order of Egap is Cl-PTH＞NO2-PTH＞CF3-PTH＞COOH-PTH＞CHO-PTH。