螺芴类空穴传输材料的电荷传输性质研究

摘要/Abstract

摘要： 螺芴类空穴传输材料因优异的光电性能而备受关注。为了探究其电荷传输机制,本文采用密度泛函理论研究了三种螺芴类小分子空穴传输材料的电子结构、重组能和电子耦合。结合Marcus电荷转移理论,精确计算了所有小分子的载流子迁移率,并与实验数据进行了比较。结果表明,X60和HT2分子的空穴迁移率与实验数据吻合良好,处于同一数量级,说明利用该理论模型精确计算分子的空穴迁移率具有一定的可行性。此外,ST2的空穴迁移率为1.82×10^-4 cm²·V^-1·s^-1,且具有良好的稳定性,说明对螺核杂原子的修饰可进一步提升空穴传输材料的性能。这为开发高效的空穴传输材料提供了重要策略。

关键词: 密度泛函理论, 电荷转移理论, 空穴传输材料, 螺芴类空穴传输材料, 电荷传输

Abstract: Spirofluorene-based hole transport materials have attracted much attention because of their excellent photoelectric properties. In order to explore the charge transport mechanism, the electronic structure, recombination energy and electron coupling of three spirofluorene-based small molecular hole transport materials were studied by density functional theory. Combined with Marcus charge transfer theory, the carrier mobility of all small molecules is accurately calculated and compared with the experimental data. The results show that the hole mobilities of X60 and HT2 molecules are in good agreement with the experimental data, which is in the same order of magnitude, indicating that the theoretical model is feasible to accurately calculate the hole mobility of molecules. In addition, the hole mobility of ST2 is 1.82×10^-4 cm²·V^-1·s^-1, and it displays good stability, which indicates that the modification of heteroatoms in spiro-rings can further improve the performance of hole transport materials. This work provides an important strategy for the development of efficient hole transport materials.

Key words: density functional theory, charge transfer theory, hole transport material, spirofluorene-based hole transport materials, charge transfer

中图分类号:

TB34
TM914.4

胡伟霞, 杨记鑫, 黄凯, 何荣幸. 螺芴类空穴传输材料的电荷传输性质研究[J]. 人工晶体学报, 2021, 50(11): 2138-2143.

HU Weixia, YANG Jixin, HUANG Kai, HE Rongxing. Charge Transport Properties of Spirofluorene-Based Hole Transport Materials[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(11): 2138-2143.

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