以第一原理計算高分子/碳奈米混掺材料之介面電荷轉移行為

Abstract

在本論文中，根據第一原理，採用CASTEP 程式碼計算並討論不同混掺系統的介面性質，尤其關注混掺系統的電荷轉移行為與能帶排列。在此，我們選定聚噻吩/奈米碳管、聚噻吩/石墨烯與金/石墨烯做為我們研究的對象。電子結構有經過幾何結構最佳化調整，並列出不同系統的束縛能與分子間距資訊。根據計算結果，我們提出了一些影響混掺系統電荷轉移行為與能帶排列的重要因素，提供實驗上設計元件的參考。對於金屬/半導體的混掺系統，我們有列出其蕭特基能障之值。

In this thesis, we employed the first-principle calculations to investigate the interface properties of several hybrid systems using CASTEP code. We focus on the charge transfer behavior and the band alignment of each system. The hybrid systems we used including polythiophene/carbon nanotube, polythiophene/graphene and gold/graphene systems. The electronic structures, such as the binding energy and the intermolecular distance, were investigated and full-optimized. We suggest some factors may influence the charge transfer behavior and the band alignment of different hybrid systems. According to these details, we give some advices on designing devices. The Schottky barrier heights of different metal/semiconductor hybrid systems were also calculated.