Yamanaka Ayaka, Okada Susumu
Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, Japan.
Phys Chem Chem Phys. 2017 Mar 29;19(13):9113-9117. doi: 10.1039/c6cp08818j.
We studied the polarity of h-BN nano-flakes in terms of their edge geometries, edge hydrogen termination, and uniaxial strain by evaluating their electrostatic potential using density functional theory. Our calculations have shown that the polarity of the nanoribbons is sensitive to their edge shape, edge termination, and uniaxial tensile strain. Polarity inversion of the ribbons can be induced by controlling the hydrogen concentration at the edges and the uniaxial tensile strain. The polarity inversion indicates that h-BN nanoribbons can exhibit non-polar properties at a particular edge hydrogen concentration and tensile strain, even though the nanoribbons essentially have polarity at the edge. We also found that the edge angle affects the polarity of nanoribbons with hydrogenated edges.
我们通过使用密度泛函理论评估其静电势，研究了六方氮化硼（h-BN）纳米薄片在边缘几何形状、边缘氢终止和单轴应变方面的极性。我们的计算表明，纳米带的极性对其边缘形状、边缘终止和单轴拉伸应变敏感。通过控制边缘的氢浓度和单轴拉伸应变，可以诱导纳米带的极性反转。极性反转表明，即使纳米带在边缘本质上具有极性，但在特定的边缘氢浓度和拉伸应变下，h-BN纳米带可以表现出非极性特性。我们还发现，边缘角度会影响具有氢化边缘的纳米带的极性。
