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Kuantum Mekanik Araçlar Kullanarak Optoelektronik Uygulamalar için Yarıiletken Polimerlerin Tasarımı ve Simülasyonu

Design and Simulation of Semiconducting Polymers for Optoelectronic Applications by Using Quantum Mechanical Tools

Journal Name:

  • Journal of The Turkish Chemical Society, Section B: Chemical Engineering

Publication Year:

  • 2016

Key Words:

Keywords (Original Language):

Author NameUniversity of Author
Abstract (2. Language): 
In this study, polymers containing furan, thiophene, and selenophene units as electron donating groups and benzooxadiazole, benzothiadiazole and benzoselenadiazole units as electron acceptor groups are theoretically designed and their electronic band gaps are calculated with the help of density functional theory. The lowest energy structures of the monomers of these systems are revealed with the help of conformational analysis by using the B3LYP/6-31G(d) and B3LYP/LANL2DZ methods. While the electronic band gap values of monomers are obtained at the same levels of theory, the ones for the polymers are obtained by performing periodic boundary conditions calculations, PBC-DFT. First, accuracy of the methodology is tested by comparing the band gaps with the ones previously studied in the literature, and then structural and electronic properties of the new semiconducting polymers are revealed.
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Abstract (Original Language): 
Bu çalışmada, furan, tiyofen ve selenofen birimlerinin electron verici olarak ve benzooksadiazol, benzotiyadiazol ve benzoselenadiazol birimlerinin de elektron çekici olduğu polimerler teorik olarak tasarlanmış ve elektronik bant genişlikleri yoğunluk fonksiyonel teorisi yardımıyla hesaplanmıştır. Bu sistemlerdeki monomerlerin en düşük enerji yapıları B3LYP/6-31G(d) ve B3LYP/LANL2DZ yöntemlerinin yardımıyla ortaya çıkarılmıştır. Monomerlerin elektronik bant genişlikleri teori ile aynı seviyelerde elde edilmekteyken polimerler için elde edilen değerler periyodik sınır koşulları hesaplamaları (PBC-DFT) yapılarak elde edilmiştir. Öncelikle, yöntemin doğruluğu literatürde daha önce çalışılmış moleküllerin bant genişlikleri ile kıyaslama yapılarak test edilmiş, daha sonra da bu yeni yarıiletken polimerlerin yapısal ve elektronik özellikleri ortaya çıkarılmıştır.
FULL TEXT (PDF): 
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