拓扑工程化石墨烯纳米带中的电荷局域化与跳跃
Charge Localization and Hopping in a Topologically Engineered GNR
AI总结：
本研究针对拓扑工程化的7/9-AGNR交替异质结石墨烯纳米带，通过二维扩展Su-Schrieffer-Heeger模型研究其带电态特性，发现注入电荷形成的极化子严格局域于9-AGNR段且迁移受拓扑抑制，并揭示了9-AGNR段间跳跃的电荷输运机制。
摘要：
石墨烯纳米带（GNRs）是极具应用前景的二维材料，拥有诸多技术应用场景，尤其是具有半导体特性的扶手椅型石墨烯纳米带系列。近年来，研究人员开发出了可调控GNR拓扑结构的方法，成功制备出由两种不同扶手椅型GNR系列（7-AGNR和9-AGNR）的交替段通过异质结连接而成的纳米带。这种GNR的价带与导带之间存在两条拓扑能带，可有效调控纳米带的带隙。本文中，我们采用Su-Schrieffer-Heeger模型的二维扩展形式，研究了这种新型材料在中性态和带电态下的形貌与电子性质。结果表明，向该系统注入电荷会形成极化子，这些极化子严格局域在系统的9-AGNR段中，且其迁移率受系统拓扑结构的严重抑制。我们进一步证实，极化子可通过在系统的9-AGNR部分之间跳跃实现位移，表明该机制是这种材料的电荷输运机制。
英文摘要：
Graphene nanoribbons (GNRs) are promising two-dimensional materials with various technological applications, in particular for the armchair GNR families that have a semiconductor character. Recently, methods that allowed for the control of GNR's topology have been developed, resulting in the production of nanoribbons composed of alternating segments of two distinct armchair GNR families (7 and 9-AGNRs) connected in heterojunctions. This GNR displays two topological bands that lie between the valence and conduction bands that effectively modulates the nanoribbon bandgap. Here, we employ a two-dimensional extension of the Su-Schrieffer-Heeger model to study morphological and electronic properties of this new material in both neutral and charged states. Results demonstrate that charge injection in this system results in the formation of polarons that localize strictly in the 9-AGNRs segments of the system and whose mobility is highly impaired by the system's topology. We further show polaron displacement by means of hopping between 9-AGNR portions of the system, suggesting this mechanism for charge transport in this material.
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