接受者
离域电子
共轭体系
材料科学
密度泛函理论
带隙
超极化率
结晶学
计算化学
聚合物
化学
化学物理
分子
有机化学
光电子学
物理
极化率
凝聚态物理
复合材料
作者
Tuǧba Hacıefendioǧlu,Erol Yıldırım
出处
期刊:ACS omega
[American Chemical Society]
日期:2022-10-18
卷期号:7 (43): 38969-38978
被引量:7
标识
DOI:10.1021/acsomega.2c04713
摘要
More than 50 different acceptor units from the experimental literature have been modeled, analyzed, and compared by using the computationally extracted data from the density functional theory (DFT) perspective for tetramer structures in the form of (D-B-A-B)4 (D, donor; A, acceptor; B, bridge) with fixed donor and bridge units. Comparison of dihedral angle between acceptor, donor, and bridge units, bond order, and hyperpolarizability reveals that these three structural properties have a dominant effect on the frontier electronic energy levels of the acceptor units. Systematic investigation of the structural properties has demonstrated the band gap energy dependency of the acceptor units on the planarity, conjugation, and the electron delocalization. Substitution effect, morphological alternation, and insertion of π-electron deficient atoms in A unit have also an important role to determine physical properties of the donor-acceptor conjugated polymers. This benchmark study will be beneficial for the band gap engineering and molecular design of the donor-acceptor copolymers using different acceptor units for the organic electronic applications.
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