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应变和电场对单层β-硼烯纳米带电子输运性质的影响。

Effects of strain and electric fields on the electronic transport properties of single-layer β-borophene nanoribbons.

作者信息

Davoudiniya M, Mirabbaszadeh K

机构信息

Department of Energy Engineering and Physics, Amirkabir University of Technology, 14588 Tehran, Iran.

出版信息

Phys Chem Chem Phys. 2021 Sep 14;23(34):18647-18658. doi: 10.1039/d1cp00340b. Epub 2021 Aug 18.

Abstract

Motivated by recent experimental and theoretical research on a monolayer of boron atoms, borophene, the transmission probability and current-voltage characteristics of β-borophene nanoribbons (BNRs) with zigzag and armchair edges have been calculated using the five-band tight-binding calculation, the Green's function approach, and the Landauer-Büttiker formalism. We focus on the effects of the geometrical parameters, perpendicular electric field, and external strain on the electronic transport properties of β-BNRs by considering the effects of the substrate. Our calculations show that the transmission coefficient and current of the system decrease by increasing the channel length, whereas increasing ribbon width leads to an increment in the transmission probability as well as the I-V characteristic of β-BNRs. Besides, the application of tensile strain causes a decrement in the current of the inversion symmetric model of the armchair β-BNR, whereas the current increases in the presence of compressive strain. We also observed a dip in the transmission spectrum of the biased β-BNR along the armchair direction which shows a metal-to-n-doped semiconductor phase transition in the device when applying a strong enough electric field. Moreover, the current of the inversion symmetric model of the β-BNR with zigzag and armchair edges increases with the application of a perpendicular electric field, while in the case of the homogeneous model, the application of an electric field enhances the current of the β-BNR only in the zigzag direction. These results provide insights for future experimental research and show that β-BNRs are potential candidates for next-generation electronic devices.

摘要

受近期关于单层硼原子(硼烯)的实验和理论研究的推动,我们使用五带紧束缚计算、格林函数方法和朗道尔 - 布蒂克尔形式理论,计算了具有锯齿形和扶手椅形边缘的β - 硼烯纳米带(BNRs)的传输概率和电流 - 电压特性。通过考虑衬底的影响,我们重点研究了几何参数、垂直电场和外部应变对β - BNRs电子输运性质的影响。我们的计算表明,随着沟道长度的增加,系统的传输系数和电流减小,而增加带宽度会导致β - BNRs的传输概率以及电流 - 电压特性增加。此外,拉伸应变的施加会导致扶手椅形β - BNR的反演对称模型的电流减小,而在存在压缩应变时电流增加。我们还观察到沿扶手椅方向的偏置β - BNR的传输谱中有一个凹陷,这表明在施加足够强的电场时器件中发生了金属到n型掺杂半导体的相变。此外,具有锯齿形和扶手椅形边缘的β - BNR的反演对称模型的电流随着垂直电场的施加而增加,而在均匀模型的情况下,电场的施加仅在锯齿形方向上增强了β - BNR的电流。这些结果为未来的实验研究提供了见解,并表明β - BNRs是下一代电子器件的潜在候选材料。

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