烷基、烷氧基和烷氧基对苝二亚胺载流子迁移率影响的理论研究

IF 4 3区化学 Q2 POLYMER SCIENCE

Polymer Bulletin Pub Date : 2025-07-11 DOI:10.1007/s00289-025-05877-2

Blaise Danwé Adjéoua Déma, Marius Ousmanou Bouba, Fridolin Tchangnwa Nya, Alhadji Malloum, Jeanet Conradie

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引用次数: 0

摘要

本研究探讨了烷基、烷氧基和烷氧基硅基侧链修饰的苝酰二亚胺（pdi）的电荷输运性质和环境稳定性。我们采用理论水平为B3LYP-D3/6-31+G（d,p）的DFT-D3方法以及Marcus模型进行分析。结果显示了优异的环境稳定性和双极性行为。我们观察到n型行为，电子迁移率达到0.177 cm2 V−1 s−1，p型行为，空穴迁移率达到2.970 cm2 V−1 s−1。这些结果表明，改性pdi在先进电子应用中具有很大的潜力。

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Theoretical investigation of alkyl, alkoxy, and alkoxysilyl group effects on charge carrier mobilities in perylene diimide

This study explores the charge transport properties and ambient stability of perylene diimides (PDIs) modified with alkyl, alkoxy, and alkoxysilyl side chains. We employed the DFT-D3 method with the theoretical level B3LYP-D3/6-31+G(d,p), as well as the Marcus model, to conduct this analysis. The results highlight an excellent ambient stability and ambipolar behaviors. We observed n-type behavior, with electron mobilities reaching 0.177 cm² V⁻¹ s⁻¹, as well as p-type behavior, with hole mobilities up to 2.970 cm² V⁻¹ s⁻¹. These results suggest a promising potential for modified PDIs in advanced electronic applications.

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来源期刊

Polymer Bulletin 化学-高分子科学

CiteScore

6.00

自引率

6.20%

发文量

审稿时长

5.5 months

期刊介绍： "Polymer Bulletin" is a comprehensive academic journal on polymer science founded in 1988. It was founded under the initiative of the late Mr. Wang Baoren, a famous Chinese chemist and educator. This journal is co-sponsored by the Chinese Chemical Society, the Institute of Chemistry, and the Chinese Academy of Sciences and is supervised by the China Association for Science and Technology. It is a core journal and is publicly distributed at home and abroad. "Polymer Bulletin" is a monthly magazine with multiple columns, including a project application guide, outlook, review, research papers, highlight reviews, polymer education and teaching, information sharing, interviews, polymer science popularization, etc. The journal is included in the CSCD Chinese Science Citation Database. It serves as the source journal for Chinese scientific and technological paper statistics and the source journal of Peking University's "Overview of Chinese Core Journals."