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First principle study of fluorine functionalized germanene based two probe device
Physica B: Condensed Matter ( IF 2.8 ) Pub Date : 2021-07-14 , DOI: 10.1016/j.physb.2021.413249
Mubashir A. Kharadi 1 , Gul Faroz A. Malik 2 , Feroz A. Najar 3 , Farooq A. Khanday 2 , Khurshed A. Shah 4 , Sparsh Mittal 1
Affiliation  

The high mobility and velocity of the carriers make germanene and silicene promising materials for future electronic devices like field-effect transistors. The lack of bandgap in these materials has been a prominent hurdle in the development of electronic devices based on them. This work presents a novel method of bandgap creation in zigzag germanene nanoribbons (ZGeNRs) by using fluorine (F) atoms as the functionalizing agent. A combination of density functional theory and non-equilibrium Green's function is employed for all the calculations. Variation of bandgap and effective mass of carriers with the width of the nanoribbons is also presented. Furthermore, a study of the transmission spectrum and transmission Eigen channels substantiates the semiconducting nature of F functionalized ZGeNRs. To assess the stability of F functionalized ZGeNRs, the formation energy of the nanoribbons is evaluated. The formation energy is found to be −1.60 eV/Å. Since the formation energy of F functionalized ZGeNRs is more negative than that of its pristine counterpart, the F functionalized ZGeNR is more stable than its pristine counterpart. Such results are suggestive of the potential of F functionalized ZGeNRs for future nano-scale devices.



中文翻译:

基于氟功能化锗烯的二探针装置的第一原理研究

载流子的高迁移率和速度使锗烯和硅烯成为未来电子设备(如场效应晶体管)的有希望的材料。这些材料缺乏带隙一直是基于它们的电子设备开发的一个突出障碍。这项工作提出了一种使用氟 (F) 原子作为功能化剂在锯齿形锗烯纳米带 (ZGeNRs) 中产生带隙的新方法。所有计算均采用密度泛函理论和非平衡格林函数的组合。还介绍了带隙和载流子有效质量随纳米带宽度的变化。此外,对传输光谱和传输本征通道的研究证实了 F 功能化 ZGeNRs 的半导体性质。为了评估 F 功能化 ZGeNRs 的稳定性,评估纳米带的形成能。发现形成能为-1.60 eV/Å。由于 F 功能化 ZGeNRs 的形成能比其原始对应物更负,因此 F 功能化 ZGeNR 比其原始对应物更稳定。这些结果暗示了 F 功能化的 ZGeNRs 在未来纳米级器件中的潜力。

更新日期:2021-07-18
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