Boyaya Duyarlı Güneş Pillerinde Trifenilamin Tabanlı Organik Boyaların Kuantum Kimyasal Hesaplamaları

Öz

Bu çalışmada organik boya esaslı güneş pili hücrelerinde (DSSC) kullanılmak üzere trifenilamin (TFA) tabanlı organik moleküllerin kuantum kimyasal hesaplamaları yapılmış ve yorumlanmıştır. DSSC molekülleri elektronu itme-çekme sistemi ile çalıştığı için TFA-1 bileşiğini donör-akseptör (D-A), TFA-2 ve TFA-3 bileşiklerinin dizilimi donör-π köprü-akseptör (D-π-A) şeklinde tasarlanmıştır. Daha sonra çalışılan moleküller donör kısımlarına farklı ikame gruplarla zincir uzatma yapılarak TFA1a’dan TFA3c’ye genişletilmiştir. Tüm moleküllerin yapılarını ve absorbsiyon spektrumlarını araştırmak için yoğunluk fonksiyonel teorisi (DFT) ve zamana bağımlı yoğunluk fonksiyonel teorisi (TD-DFT) hesapları kullanılmıştır. Sonuçta; geometriler, TFA tabanlı boyalarda kuvvetli eşleşmenin olduğunu; elektronik yapılar, donörden akseptöre molekül içi yük transferinin gerçekleştiğini göstermektedir.

Anahtar Kelimeler

• Organik boya
• Trifenilamin
• DSSC
• Donör
• Akseptör

Quantum Chemical Calculations of Triphenylamine Based Organic Dyes in Dye Sensitive Solar Cells

Öz

In this study, quantum chemical calculations of triphenylamine (TPA) based organic molecules for use in organic dye based solar cell (DSSC) have been made and interpreted. Since DSSC molecules work with the electron push-pull system, the TPA1 compound is designed as donor-acceptor (D-A), and the sequence of TPA2 and TPA3 compounds is donor-π bridge-acceptor (D-π-A). Later, the studied molecules were extended from TPA1a to TPA3c by chain extension with different substitution groups on the donor side. Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations are used to investigate the structures and absorption spectra of all molecules. In the event; geometries show that there is a strong match in TPA based paints; electronic structures show that intramolecular charge transfer takes place from donor to acceptor.

Anahtar Kelimeler

• Organic dye
• Triphenylamine
• DSSC
• Donor
• Acceptor

Kaynakça

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