Fenazin Tabanlı Bileşiklerin OLED ve TADF Özelliklerinin İncelenmesi

Öz

Bu araştırmada, dibenzo[a,c]fenazin bazlı akseptör, donör-akseptör tipi potansiyel termal olarak etkinleştirilen gecikmeli floresans (TADF) yayıcıları elde etmek için donörler ve akseptör ile birleştirildi. Tüm moleküllerin yapısal ve elektronik özellikleri teorik olarak Yoğunluk Fonksiyonel Teorisi (DFT) ve Zamana Bağlı Yoğunluk Fonksiyonel Teorisi (TD-DFT) seviyesinde üç farklı hibrit fonksiyonun uygulanmasıyla hesaplandı. Tasarlanan yapıların çoğunun TADF bileşikleri olma potansiyeline sahip oldukları bulundu. Bunun nedeni ilk uyarılmış tekli ve üçlü halleri arasında çok dar enerji boşluğuna sahip olmasıdır. Sonuç olarak, tasarlanan türevler, amaç için en iyi aday olarak hesaplanabilir ve verimli bir Organik Işık (Yayan Diyot) OLED malzemesi olarak hizmet etmek için de çok güçlü bir potansiyele sahip olabilir.

Anahtar Kelimeler

• Fenazin
• DFT
• TD-DFT
• TADF
• OLED

Investigation of OLED and TADF Properties of Phenazine Based Compounds

Öz

In this study, dibenzo[a,c]phenazine based acceptor was combined with donors and acceptor to obtain donor-π-acceptor type potential thermally activated delayed fluorescence (TADF) emitters. All molecules’ structural and electronic properties were computed theoretically at the level of Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) with the application of three different hybrid functionals. Most of the designed structures were found to have the potential to be TADF compounds. This is because it has a very narrow energy gap between the first excited single and triple states. As a result, the designed derivatives can be calculated as the best candidates for the purpose and also have very strong potential to serve as an efficient Organic Light (Emitting Diode) OLED material.

Anahtar Kelimeler

• Phenazin
• DFT
• TD-DFT
• TADF
• OLED

Kaynakça

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