Enhancement of Carrier Mobility through Deformation Potential in Metal-Containing Insulated Molecular Wires

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• 作者：Tatsuhiko Ohto ; Hiroshi Masai ; Jun Terao ; Wakana Matsuda ; Shu Seki ; Yasushi Tsuji ; Hirokazu Tada
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：December 1, 2016
• 年：2016
• 卷：120
• 期：47
• 页码：26637-26644
• 全文大小：437K
• ISSN：1932-7455

文摘

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.