Quantum Chemical Calculations of Triphenylamine Based Organic Dyes in Dye Sensitive Solar Cells
نویسندگان
چکیده
Bu çalışmada organik boya esaslı güneş pili hücrelerinde (DSSC) kullanılmak üzere trifenilamin (TFA) tabanlı 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 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 yapılarını absorbsiyon spektrumlarını araştırmak yoğunluk fonksiyonel teorisi (DFT) zamana bağımlı (TD-DFT) hesapları kullanılmıştır. Sonuçta; geometriler, TFA boyalarda kuvvetli eşleşmenin olduğunu; elektronik yapılar, donörden akseptöre molekül içi yük transferinin gerçekleştiğini göstermektedir.
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ژورنال
عنوان ژورنال: Caucasian journal of science
سال: 2021
ISSN: ['2148-6840']
DOI: https://doi.org/10.48138/cjo.943191