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Structural & electronic properties of zigzag silicene nanoribbons with symmetric/asymmetric edge passivations via fluorine and hydrogen
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2021-04-28 , DOI: 10.1016/j.physb.2021.413072
Saurabh Kharwar , Sangeeta Singh , Neeraj K. Jaiswal

The intriguing properties of silicene nanoribbons indicate potential applications in nanoelectronic devices. The first-principles calculation based on density functional theory has been performed to investigate the structural, electronic and magnetic properties of asymmetric (sp3-sp2) and symmetric (sp3-sp3) edge functionalized zigzag silicene nanoribbons (ZSiNR). The structural analysis reveals that fully fluorinated ZSiNR for both asymmetric and symmetric edge functionalized ZSiNRs are energetically more stable irrespective of ribbon width. For selective structures, the magnetic ground state is found to be robust against thermal excitations at room temperature (25 meV) indicating their potential for practical applications. Moreover, bipolar magnetic semiconductor and half-metallic behavior have been observed in spin-based band structure calculations. Further, the spin-dependent transport properties of ZSiNR have been performed using the two-terminal device model which produces negative differential resistance (NDR) behavior due to spin-down current. This investigation reveals the immense capabilities of fluorine symmetric and asymmetric termination to modulate the electronic and spintronic properties of ZSiNR. Thus, the present work can pave the way for futuristic electronics and spintronics nanodevices.



中文翻译:

通过氟和氢进行对称/不对称边缘钝化的锯齿形硅纳米带的结构和电子性质

硅纳米带的迷人特性表明其在纳米电子器件中的潜在应用。进行了基于密度泛函理论的第一性原理计算,以研究非对称(sp3-sp2个)和对称(sp 3 -sp3)边缘功能化的之字形硅纳米带(ZSiNR)。结构分析表明,无论带宽度如何,不对称和对称边缘官能化ZSiNRs的全氟化ZSiNR在能量上都更加稳定。对于选择性结构,发现磁性基态对于在室温(25 meV)下的热激发具有鲁棒性,表明它们在实际应用中具有潜力。而且,在基于自旋的能带结构计算中已经观察到双极磁性半导体和半金属行为。此外,已经使用两端器件模型执行了ZSiNR的自旋相关输运特性,该模型会由于自旋向下电流而产生负差分电阻(NDR)行为。这项研究揭示了氟对称和不对称端接对ZSiNR的电子和自旋电子性质进行调节的巨大能力。因此,当前的工作可以为未来的电子学和自旋电子学的纳米器件铺平道路。

更新日期:2021-05-04
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