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Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons

机译:单一和多种掺杂剂诱导的锯齿形石墨烯纳米带的传输性能的影响

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The effects of boron and nitrogen doping on the transport properties of zigzag-edged graphene nanoribbons (ZGNRs) with antiferromagnetically coupled edge states are investigated by first-principles electronic structure combined with a nonequilibrium Green's function technique. Specifically, the effects produced by single and multiple impurities as a function of their distance from the edges are analyzed. It is found that the introduction of single B or N atoms induces bound states and quasibound states in ZGNRs, which can be observed as dips or peaks in the electron transmission function. In particular, the transmission channel associated to the edge states is strongly suppressed when the impurities are close to the edges. Multiple impurities in general interfere and modify further the transmission function. However, if the impurities are placed at positions such that the associated bound and quasibound states appear at opposite sides of the Fermi level, then the transmission can be rationalized as a simple superposition of the transmission function of individually doped ribbons. Finally, an interesting situation appears for B and N codoping, since fully spin-polarized transmission peaks are generated at energies corresponding to the ribbon gap. This offers the hope of using such nanoribbons for low-bias spin-polarized tunneling in spintronics applications.
机译:通过第一性原理电子结构和非平衡格林函数技术研究了硼和氮掺杂对具有反铁磁耦合边缘态的曲折边缘石墨烯纳米带(ZGNRs)输运性能的影响。具体而言,分析了由单一和多种杂质产生的影响,这些杂质是它们与边缘的距离的函数。发现单个B或N原子的引入会在ZGNRs中诱导键合态和准键合态,可以将其观察为电子传递函数的峰或谷。特别地,当杂质靠近边缘时,与边缘状态相关联的传输通道被强烈抑制。通常,多种杂质会干扰并进一步改变传输功能。但是,如果将杂质放置在相关的结合态和准结合态出现在费米能级的相对侧的位置,则可以将透射率合理化为单个掺杂色带的透射函数的简单叠加。最后,对于B和N共掺杂,出现了一种有趣的情况,因为在与带隙相对应的能量处产生了完全自旋极化的传输峰。这提供了将此类纳米带用于自旋电子学应用中的低偏置自旋极化隧穿的希望。

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