Boyaya Duyarlı Güneş Pilleri için Tasarlanan Duyarlaştırıcıların Kuantum Kimyasal Çalışmaları

Öz

Bu çalışmada, D-π1-π2-A yapısına (E3-E4) sahip E0 referans boyasından D-π1-R-π2-A yapısına sahip iki farklı organik boya tasarlandı. Referans boya E0 üzerindeki π köprüleri arasına 2,3-disyanopirirazinofenantren eklenerek ve π köprüsü değiştirilerek, boyaya duyarlı güneş pili (DSSC) cihazlarında kullanılmak üzere fotovoltaik özellikleri incelemek üzere tasarlanan boyalar elde edildi. Tasarlanan boyaların geometrik yapıları, absorpsiyon spektrumları, Doğrusal Olmayan Optik özellikleri (NLO'lar), enerji seviyeleri, sınır moleküler yörüngeleri ve bazı fotovoltaik ve kimyasal reaktivite parametreleri gibi çeşitli özellikleri, Boyaya Duyarlı Güneş Pillerinin (DSSC'ler) performansını artırmak için Yoğunluk Fonksiyonel Teorisi (DFT) ve zaman bağımlı DFT (TD-DFT) yöntemleri kullanılarak araştırıldı. Hesaplanan teorik sonuçlar, tasarlanan boyalardan E4'ün, E0'a kıyasla yüksek kısa devre akımına ve daha iyi güç dönüşüm enerjisine (PCE) sahip olabileceği sonucuna varıldı. Bu sonuçlar, farklı yardımcı ligandların eklenmesinin ve π-köprülerinin değiştirilmesinin sistemin fotovoltaik performansını etkili bir şekilde artırabileceğini göstermektedir.

Anahtar Kelimeler

• DFT
• Boyaya duyarlı güneş pilleri
• Optoelektronik
• Fotovoltaik özellikler
• TD-DFT

Quantum Chemical Studies of Sensitizers Designed for Dye-Sensitive Solar Cells

Öz

In this study, two different organic dyes with a D-π1-R-π2-A structure were designed from the reference dye E0 with a D-π1-π2-A structure (E3-E4). By adding 2,3-dicyanopyrirazinophenanthrene between the π-bridges on the reference dye E0 and changing the π-bridge, dyes designed to examine the photovoltaic features for use in dye-sensitized solar cell (DSSC) devices were obtained. Various properties of the designed dyes, such as their geometrical structures, absorption spectra, nonlinear optical properties (NLOs), energy levels, boundary molecular orbitals, and some photovoltaic and chemical reactivity parameters, were investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods to improve the performance of Dye-Sensitized Solar Cells (DSSCs). The calculated theoretical results concluded that E4 of the designed dyes can have a high short-circuit current and better power conversion energy (PCE) compared with E0. These results indicate that adding different auxiliary ligands and modifying the π-bridges can effectively improve the photovoltaic performance of the system.

Anahtar Kelimeler

• DFT
• Dye-sensitized solar cells
• Optoelectronics
• Photovoltaic properties
• TD-DFT

Kaynakça

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