理論計算探討分子設計：以五環素衍生物為基本結構之高效能有機半導體材料

有機場效電晶體到目前為止的發展，P型材料已經有不錯的載子遷移率，但是為了將兩種形式的材料結合成互補式電晶體，改進單一型材料的缺點，開發可於空氣中穩定操作之高效能新穎N型有機場效電晶體或是更加方便的雙極性電晶體是目前的焦點目標。本篇利用密度泛函定理 (DFT) 理論計算的方式計算出材料的游離能、電子親合力、重排能、HOMO和LUMO，來研究發展有機半導體材料，以五環素 (Pentacene) 為基礎，設計一系列TNP的衍生物，目標發展穩定、可溶、高效能的N型和雙極性有機半導體材料。本篇設計的TIPS-TNP系列有不錯的空氣中穩定性，也是很好的N型半導體材料，其中的TIPS-BClTNP-2更有機會成為雙極性材料，並且在藉由比較重排能的大小，相信這一系列的材料載子遷移率都可以達道100 cm2V-1s-1等級的高效能材料。

關鍵字

有機半導體材料；有機場效電晶體；電荷傳輸；游離能；電子親合力；重排能； HOMO ； LUMO

並列摘要

Although P-type organic field effect transistor (OFET) have already performed well in electronic property, we combine the P-type OFET with N-type OFET in complementary circuits in order to improve the drawback of single type OFET. So, it is necessary to develop the N-type OFET or Ambipolar OFET which not only can be air-stable but also have good mobility. Charge transport of organic semiconductors for a series of Pentacene derivatives was theoretically studied using Density Functional Theory (DFT) , The goal of this study is developing novel, soluble, stable and high-performance N-type or Ambipolar organic semiconductors. A series of TIPS-TNP derivatives can be air-stable and have good mobility at the same time. One of them which is TIPS-BClTNP-2 may be a good Ambipolar organic semiconductors. A comparison with reorganization energies of TIPS-TNP indicates that a series of TIPS-TNP derivatives have 100 cm2V-1s-1 mobility which is high-performance organic semiconductors.

並列關鍵字

organic semiconductors ； OFET ； charge transfer ； reorganization energies ； electron affinity ； ionization potential ； HOMO ； LUMO

參考文獻

[1] C. K. Chiang, C. R. Fincher, Y. W. Park, A. J. Heeger, H. Shirakawa, E. J. Louis, S. C. Gau and A. G. MacDiarmid, Phys. Rev. Lett. 1977, 39, 1098.