Property prediction of charge transport for multi-halogen-substituted pyrene by density functional theory calculation
Property prediction of charge transport for multi-halogen-substituted pyrene by density functional theory calculation
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DOI：
10.35848/1347-4065/abdad4
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发表时间：
2021-01
影响因子：
1.5
通讯作者：
Kojiro Naito;Yuhi Inada;T. Yamao
中科院分区：
文献类型：
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作者：
Kojiro Naito;Yuhi Inada;T. Yamao
采用密度泛函理论方法[B3LYP/6-31++G(d,p)]计算了一系列多卤素取代芘的重组能。重组能按照取代的卤素物种，即氟、氯和溴的顺序降低。在溴取代芘中，1,3,6,8-四溴芘显示出最低的电子重组能。根据已知的晶体结构计算其电荷转移积分，发现堆叠方向的电荷转移积分大于分子平面方向的电荷转移积分。估计堆叠方向上的电子迁移率为 1.8 × 10−4 cm2 V−1 s−1。该值比之前报道的羟基芘大约20倍。
A series of reorganization energies of multi-halogen-substituted pyrenes were calculated by the density functional theory method [B3LYP/6-31++G(d,p)]. The reorganization energies decreased in the order of substituted halogen species, that is, fluorine, chlorine, and bromine. Among the bromine-substituted pyrenes, 1,3,6,8-tetrabromopyrene showed the lowest electron reorganization energy. Its charge transfer integrals were calculated on the basis of the known crystal structure and found to be larger in the stacking direction than those in the molecular plane direction. The estimated electron mobility in the stacking direction was 1.8 × 10−4 cm2 V−1 s−1. This value is about 20 times larger than that of previously reported hydroxypyrene.