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Impact of passivation on the Dirac cones of 2D topological insulators

机译:钝化对二维拓扑绝缘子狄拉克锥的影响

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摘要

Topological insulators have unique properties that make them promising materials for future implementation in next-generation electronic devices. However, topological insulators like stanene nanoribbons need to be passivated before they can be used in devices. We calculate the electronic band structure of stanene nanoribbons (SNRs) that are passivated by hydrogen (H), fluorine (F), chlorine (Cl), bromine (Br), iodine (I), or sodium (Na). We show that the difference between the electronegativity of the passivation material and the tin atoms defines the position of the Dirac cone of the topological insulator edge states. We develop a four-parameter tight-binding model based on the Kane-Mele model Kane and Mele, Phys. Rev. Lett. 95, 226801 (2005); Kane and Mele, Phys. Rev. Lett. 95, 146802 (2005). The hopping parameters of the TB model are obtained by fitting the tight-binding model to the density functional theory (DFT) calculations. Finally, we demonstrate that the DFT band structures and the tight-binding model band structures are in good agreement with each other at low energies around the Dirac point, thereby capturing the complete physics of the passivated edge bands. Published under an exclusive license by AIP Publishing.
机译:拓扑绝缘体具有独特的性能,使其成为未来在下一代电子设备中应用的有前途的材料。然而,像锡烯纳米带这样的拓扑绝缘体需要钝化,然后才能用于设备。我们计算了被氢 (H)、氟 (F)、氯 (Cl)、溴 (Br)、碘 (I) 或钠 (Na) 钝化的锡烯纳米带 (SNR) 的电子能带结构。结果表明,钝化材料的电负性与锡原子的电负性之差决定了拓扑绝缘体边缘态的狄拉克锥的位置。我们开发了一个基于Kane-Mele模型的四参数紧结合模型[Kane和Mele,Phys.Rev.Lett.95,226801(2005);Kane 和 Mele, Phys. Rev. Lett. 95, 146802 (2005)]。将紧结合模型与密度泛函理论(DFT)计算拟合,得到TB模型的跳跃参数。最后,我们证明了DFT能带结构和紧结合模型能带结构在狄拉克点周围的低能量下彼此吻合良好,从而捕获了钝化边缘带的完整物理特性。在 AIP Publishing 的独家许可下发布。

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