以理論模擬計算探討有機發光二極體材料之電子特性

Abstract

摘要 本論文利用理論模擬計算來探討應用在有機發光二極體中的有機分子材料的特性。能階狀態密度、吉普士自由能差、能階、電子分布和分子軌域將被模擬計算並和實驗結果進行比較。本論文討論四種材料：8-羟基喹啉鋁(Alq3)的鋰錯合物、8-羟基喹啉鋁的鍶錯合物、氯化硼亞酞菁(SubPc)摻雜氟化鋰和N,N'-二苯基-N,N'-(1-萘基)-1,1'-聯苯-4,4'-二胺(NPB)摻雜氯化硼亞酞菁。在這些情況中皆發現了能帶差中的可存在態(Gap State)的存在。其中8-羟基喹啉鋁的鋰錯合物、8-羟基喹啉鋁的鍶錯合物、氯化硼亞酞菁摻雜氟化鋰等三種材料是N型摻雜，它們可被用在陰極來得到好的電性。而N,N'-二苯基-N,N'-(1-萘基)-1,1'-聯苯-4,4'-二胺摻雜氯化硼亞酞菁則可以被用在陽極。

Abstract Theoretical calculation is used to investigate characteristics of organic light emitting materials in this thesis. Density of states, difference of Gibb’s free energy, energy levels, electron population and molecular orbital are calculated and compared with experimental results. Four materials: Alq3-Li complex, Alq3-Cs complex, SubPc co-doping with LiF and SubPc doped NPB are discussed. Gap states are observed for these materials. N-type doping effects are found for Alq3-Li complex, Alq3-Cs complex and SubPc co-doping with LiF. They can be used in cathodes to get better electronic properties. SubPc doped NPB is used in anodes.