期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2017
卷号：8
期号：4
页码：1291-1300
出版社：University of Mohammed Premier Oujda
摘要：The pyrimidine-based compounds and derivatives are among the organic luminescent compounds that become very good candidates for new technologies such as organic light emitting diodes and solar cells. In this work, full geometry optimization with no constraints of pyrimidine derivatives were performed using the Density Functional Theory (DFT) based on Beck’s three-parameter exchange functional and Lee–Yang–Parr nonlocal correlation functional (B3LYP) and the 6-31G(d, p) orbital basis sets for all atoms as implemented in Gaussian 09 program. The Molecular properties estimated include the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and other molecular properties derived from HOMO and LUMO and their respective energies. Besides, Time-Dependent Density Functional Theory (TD/DFT) calculations were used to enumerate the absorption properties like the maximum absorption wavelengths, the excitation energy and oscillator strengths corresponding to the pyrimidine derivatives. We have also calculated the open circuit voltage and the difference between both the LUMO energy levels of the donor and the acceptor. Hence, the aim of this study is to evidence the relationship between the chemical structure of the pyrimidine based materials and their optoelectronic properties behaviors and finally to conceive the compounds with effective character for solar cells. Our results lead to the likelihood to suggest pyrimidine based materials as bulk-heterojunction solar cell for organic solar cells application because the electron injection process from the studied molecules to the conduction band of the acceptor and the subsequent regeneration are possible.
关键词：HOMO; LUMO; Solar cells; Open circuit voltage; Oscillator strength; UV;Vis; DFT; TD/DFT
