First-principles density functional theory (DFT) and nonequilibrium Green’s function (NEGF) are used to calculate the electronic structures and transport properties of single-wall boron nanotubes (BNTs). The performance transformation induced by the concave deformation of center atoms in the hexagon is also studied. The results indicate that the original BNTs are metals, but the distorted armchair BNTs are semiconductors. The energy gaps over 0.6 eV in the density of states (DOS) and transmission spectra of the distorted armchair BNT devices show their pronounced field effect transistor characters. Additionally, the transport properties of the original (5, 0) BNT device clearly demonstrate a slight negative differential resistance (NDR) when the voltage is 0.1–0.2 V. This paper proposes that the transition from metal to semiconductor of armchair BNTs can be realized by the depression of the boron atoms in the hexagon center. This work provides insight into the electronic transport properties of BNTs.

中文翻译：

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原子抑制诱导单壁扶手椅硼纳米管的金属-半导体跃迁

第一原理密度泛函理论（DFT）和非平衡格林函数（NEGF）用于计算单壁硼纳米管（BNT）的电子结构和传输性能。还研究了由中心原子在六边形的凹形变形引起的性能变化。结果表明，原始的BNT是金属，而变形的扶手椅BNT是半导体。畸变扶手椅BNT器件的态密度（DOS）和透射光谱中的能隙超过0.6 eV，显示出其明显的场效应晶体管特性。此外，当电压为0.1–0.2 V时，原始（5，0）BNT器件的传输特性清楚地表明具有轻微的负差分电阻（NDR）。本文提出可以通过在六角形中心凹陷硼原子来实现扶手椅BNT从金属到半导体的过渡。这项工作提供了对BNTs的电子传输特性的见解。