利用量子化學計算方法( PBC-DFT )，探討塞吩高分子聚合物的電子性質。討論的聚合物包括塞吩3-位置上的推、拉電子基取代後的聚合物，推電子基團包括-CH3、-C6H13、-OH、-NH2、-OCH3，拉電子基包括-CF3、-CN、-CHO、-Cl、-NO2、-COOH；也討論塞吩的3,4-位置上雙取代的聚合物、及3,4-位置上環狀取代的聚合物。使用密度泛函數(PBC-DFT)之B3LYP/6-31G*層級來計算這些塞吩聚合物的電子結構、以及相關之電子軌域能量( HOMO，LUMO )與ΔEgap( HOMO-LUMO )。得到的計算值將與實驗值相比較，發現計算值與實驗值有相同的趨勢，為一準確且節省時間、步驟的方法，將來對於類似聚合物的開發、設計上可以當做參考的工具。 Polythiophene is a high π-electron conjugated polymer. It can be applied for the organic semi-conductor material, OLED, PLED, and OFET. Electron-drawing groups and electron-withdrawing groups can affect the Egap of polythiophene.In this study, the geometrical structures and electronic properties of polythiophene is studied using the density functional theory with B3LYP functional. Electronic structrues of polythiophene is investigated by the periodic boundary condition (PBC). Calculated the orbital energies of HOMO, LUMO, and energy gap(Egap). According to my calculating result, the Egap has the same tendency with the experimental value. This study provide a sample and satisfying method, which may be applied to design new materials.
