Enhancement of Carrier Mobility through Deformation Potential in Metal-Containing Insulated Molecular Wires
Enhancement of Carrier Mobility through Deformation Potential in Metal-Containing Insulated Molecular Wires
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DOI：
10.1021/acs.jpcc.6b08557
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发表时间：
2016-11
影响因子：
3.7
通讯作者：
Tatsuhiko Ohto;H. Masai;J. Terao;W. Matsuda;S. Seki;Y. Tsuji;H. Tada
中科院分区：
文献类型：
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作者：
Tatsuhiko Ohto;H. Masai;J. Terao;W. Matsuda;S. Seki;Y. Tsuji;H. Tada
我们用第一性原理计算研究了含金属聚（苯乙烯）绝缘分子线的空穴迁移率。以钌（II）卟啉-吡啶基和铂（II）乙酰基为有机金属基团，考虑了金属-有机键效应。我们发现，即使金属-有机π - π相互作用较弱，也可以实现高的空穴迁移率。弱的金属-有机相互作用减少了伴随空穴跳变的结构变形，并补偿了分子线内部减弱的共轭作用。我们的研究结果为设计具有高载流子迁移率的功能化金属聚合物提供了一种新的原理。
We used first-principles calculations to investigate the hole mobility of metal-containing poly(phenylene ethynylene) insulated molecular wires. The metal–organic bond effects were considered using ruthenium(II) porphyrin–pyridyl and platinum(II) acetylide as the organometallic moieties. We found that high hole mobility can be achieved even when the metal–organic dπ–pπ interaction is weak. The weak metal–organic interaction reduces the structural deformation that accompanies hole hopping and compensates the reduced conjugation inside the molecular wire. Our results suggest a new principle for the design of functionalized metallopolymers with high carrier mobilities.