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首页> 外文期刊>Advanced Functional Materials >Charge-Transport Behavior in Aligned Carbon Nanotubes: A Quantum-Chemical Investigation
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Charge-Transport Behavior in Aligned Carbon Nanotubes: A Quantum-Chemical Investigation

机译：对齐的碳纳米管中的电荷传输行为：量子化学研究。

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摘要

Correlated quantum-chemical calculations are applied to analyze the amplitude of the electronic-transfer integrals that describe charge transport in interacting carbon nanotubes (CNTs) by investigating the influences of: i) the relative positions of the CNTs, ii) the size of the CNTs, and iii) their chemical impurities. Our results indicate that the mobility of the charge carrier is extremely sensitive to the molecular packing and the presence of chemical impurities. The largest splitting for the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels is in the case of perfectly cofacial conformations where hexagons face hexagons in the dimer structure. We found that the diameter of the CNT determines the type of transporting carrier: for CNTs with large diameters hole transport dominates, while for thin CNTs electron transport dominates. In general, the carrier mobility for the perfect CNTs (n ≥ 3) is less pronounced than that of C_(60) due to their relatively small strain. B- and N-doped CNTs exhibit considerably larger mobilities owing to the possibility of metallic behavior. These results provide a plausible explanation for the high mobility found experimentally in a field-effect transistor (FET) made from a large-area, well-aligned CNT array. In addition, these hole-rich and electron-rich dopants imply potential applications in nanoelectronics.
机译：通过研究以下方面的影响，应用相关的量子化学计算来分析描述相互作用的碳纳米管（CNT）中电荷传输的电子转移积分的振幅：i）CNT的相对位置，ii）CNT的尺寸iii）它们的化学杂质。我们的结果表明，载流子的迁移率对分子堆积和化学杂质的存在极为敏感。对于最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）水平，最大的分裂是在完美的界面构型的情况下，其中六边形面对二聚体结构中的六边形。我们发现碳纳米管的直径决定了传输载体的类型：对于大直径的碳纳米管，空穴传输占主导，而对于细碳纳米管，电子传输占主导。通常，理想的CNT（n≥3）的载流子迁移率比C_（60）小，因为它们的应变较小。由于金属行为的可能性，B和N掺杂的CNT表现出明显更大的迁移率。这些结果为在大面积，良好排列的CNT阵列制成的场效应晶体管（FET）中实验发现的高迁移率提供了合理的解释。另外，这些富空穴和富电子的掺杂剂暗示了在纳米电子学中的潜在应用。

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  • 来源
    《Advanced Functional Materials》 |2004年第3期|p. 289-295|共7页
  • 作者

    Xia Yang; Liping Chen; Zhigang Shuai; Yunqi Liu; Daoben Zhu;

  • 作者单位

    Laboratory of Organic Solids, Center for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, P.R. China;

    Laboratory of Organic Solids, Center for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, P.R. China;

    Laboratory of Organic Solids, Center for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, P.R. China;

    Laboratory of Organic Solids, Center for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, P.R. China;

    Laboratory of Organic Solids, Center for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, P.R. China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 无线电电子学、电信技术;
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