Regulating Polaron Transport Regime via Heterojunction Engineering in Cove-Type Graphene Nanoribbons,Advanced Theory and Simulations

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Regulating Polaron Transport Regime via Heterojunction Engineering in Cove-Type Graphene Nanoribbons
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2023-03-16 , DOI: 10.1002/adts.202200877
Tiago de Sousa Araújo Cassiano ₁ , Luiz Antônio Ribeiro Júnior ₁ , Geraldo Magela e Silva ₁ , Pedro Henrique de Oliveira Neto ₁

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Graphene nanoribbons (GNRs) are emerging materials inheriting excellent properties from graphene while potentially exhibiting semiconducting behavior. All these features sparked numerous efforts to insert GNRs in nanoelectronics. As a result, synthesis routes with atomic resolution are now a reality. Recently, the rise of heterojunction (HJ) engineering pushed even further the prospects, allowing the blending of different GNRs as building blocks. However, much of the potential behind it remains untouched for some junctions. In this work, the consequences of forming a cove-type GNR (CGNR) HJ by assembling specimens with borders of different zig-zag/armchair ratios are explored. The nanoribbons are simulated using the extended two-dimensional Su–Schrieffer–Heeger model with electron–phonon coupling. The findings show that manipulating the junction creates multiple routes for smooth monotonic gap tuning. Moreover, the changes in the hopping mechanism, mobility, and effective mass are reported leading to variations up to 10 000 cm² V⁻¹ s⁻¹ and 0.425 m_e. This work reveals a pathway to expand the modularity of CGNRs through smooth control of the charge carrier's properties. Future applications can explore this feature to design devices with highly specific charge transport characteristics. The study also serves as theoretical background, potentially inspiring new tuning strategies in other GNRs.

中文翻译：

通过凹型石墨烯纳米带中的异质结工程调节极化子传输机制

石墨烯纳米带（GNR）是一种新兴材料，继承了石墨烯的优异性能，同时可能表现出半导体行为。所有这些特征引发了将 GNR 插入纳米电子学的大量努力。因此，具有原子分辨率的合成路线现已成为现实。最近，异质结 (HJ) 工程的兴起进一步推动了前景，允许将不同的 GNR 混合作为构建块。然而，对于某些路口来说，其背后的大部分潜力仍未被触及。在这项工作中，探讨了通过组装具有不同之字形/扶手椅比例边界的样本来形成凹坑型 GNR (CGNR) HJ 的后果。使用具有电子声子耦合的扩展二维 Su-Schrieffer-Heeger 模型对纳米带进行模拟。研究结果表明，操纵连接点可以创建多条路径以实现平滑的单调间隙调整。此外，据报道，跳跃机制、迁移率和有效质量的变化导致了高达 10 000 cm 的变化² V ^-1 s ^-1和0.425 m _e。这项工作揭示了一种通过平滑控制载流子特性来扩展 CGNR 模块化的途径。未来的应用可以探索此功能来设计具有高度特定电荷传输特性的器件。该研究还可以作为理论背景，有可能启发其他 GNR 的新调整策略。

更新日期：2023-03-16

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