Stable and metallic borophene nanoribbons from first-principles calculations
Stable and metallic borophene nanoribbons from first-principles calculations
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通过第一性原理计算获得稳定的金属硼烯纳米带
DOI：
10.1039/c6tc01328g
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发表时间：
2016-01-01
影响因子：
6.4
通讯作者：
Li, Youyong
中科院分区：
文献类型：
--
作者：
Liu, Yunxia;Dong, Yao-Jun;Li, Youyong
最近，报道了在银表面上产生硼化物。我们采用密度泛函理论和电子输运计算研究了硼纳米带的稳定性、电子结构和输运性质。硼纳米带的稳定性随着其宽度的增加而增加，并且只有线边硼纳米带在自立形式下是稳定的。这种各向异性的稳定性依赖归因于大规模的离域的π电子沿着硼行。特别是，所有的线边缘硼纳米带进行边缘重建，其中面外膨胀边缘原子被重建，形成准平面边缘结构。这种边缘重构尚未报道，这对于硼纳米结构的形成至关重要。随后的电子输运计算的基础上的非平衡绿色的功能表明，线边缘硼纳米带表现出低电阻率欧姆电导。我们的研究结果表明，线边硼纳米带具有显着的性能（高热稳定性，欧姆电导，低电阻率和良好的刚性），并有希望作为紧凑的纳米级电路中的一维电连接的应用。
Recently, borophene was reported to be produced on silver surfaces. We employed density functional theory and electronic transport calculations to investigate the stabilities, electronic structures and transport properties of borophene nanoribbons. The stability of a borophene nanoribbon increases with its width and only the lined-edged borophene nanoribbons are stable in the free-standing form. Such anisotropic stability dependence is ascribed to the large scale delocalization of π electrons along the boron rows. In particular, all line-edge borophene nanoribbons undergo edge reconstructions, in which the out-of-plane bulking edge atoms are reconstructed to form quasi planar edge structures. Such edge reconstructions have not yet been reported, which is critical for the formation of boron nanostructrues. Subsequent electronic transport calculations based on a non-equilibrium Green’s function indicated that line-edge borophene nanoribbons exhibit low-resistivity Ohmic conductance. Our results indicated that the line-edge borophene nanoribbons present remarkable properties (high thermal stabilities, Ohmic conductance with low electrical resistivity and good rigidities) and are promising for applications as one-dimensional electrical connections in compact nanoscale circuits.