Electronic Structure and Optoelectronic Properties of a New Polymer Series (N-alkyl 2-pyridone dithiophene) PDTs

Authors: Mamand D.M., Rasul T.H., Awla A.H., Anwer T.M.K. Published: 06.01.2023
Published in issue: #6(105)/2022  
DOI: 10.18698/1812-3368-2022-6-157-173

Category: Chemistry | Chapter: Physical Chemistry  
Keywords: optoelectronic, UV-vis spectrum, HOMO, LUMO, MEP


One of the most important factors in life today is energy and how to get it. Different methods are used to develop low-cost, high-performance materials for electrical devices such as solar cells. In this paper, some properties of three polymer materials are investigated. Through the use of UV-visible spectrum, we have been able to discover several properties that help determine the level of materials in terms of electrical and electronic devices. Based on Gaussian 09 software, and geometries of all the studied polymers compounds were fully optimized and established on density functional theory with functional B3LYP, which has evolved very favored in current decades. Several quantum chemical properties were investigated and compared with other polymer properties, such as stiffness, flexibility, electronegativity, bandgap energy, ionization potential, chemical potential, electron back donation and electron transport

Please cite this article as:

Mamand D.M., Rasul T.H., Awla A.H., et al. Electronic structure and optoelectronic properties of a new polymer series (N-alkyl 2-pyridone dithiophene) PDTs. Herald of the Bauman Moscow State Technical University, Series Natural Sciences, 2022, no. 6 (105), pp. 157--173. DOI: https://doi.org/10.18698/1812-3368-2022-6-157-173


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