This study delves into the thermoelectric properties of armchair black phosphorene nanoribbons while considering the presence of line edge roughness. Employing the tight‐binding method in conjunction with non‐equilibrium Green's function techniques and Landauer formulas, the impact of various parameters on thermoelectric performance is explored. These findings reveal that the electrical conductivity and, consequently, the power factor exhibits an increasing trend with expanding ribbon length and width. This behavior can be attributed to heightened collision rates, particularly in narrow ribbons, induced by line edge roughness as length increases. Remarkably, the Seebeck coefficient at the Fermi energy corresponding to the maximum power factor remains nearly constant across different widths, lengths, temperatures, and transport regimes. Furthermore, the thermoelectric figure of merit (ZT) demonstrates a positive correlation with both ribbon length and width. In narrow widths and lengths ≈1000 nm, the power factor and figure of merit exhibit an upward trend with ribbon width. However, with further increases in ribbon width, the influence of line edge roughness on thermal conductivity diminishes. Consequently, the figure of merit decreases due to the rise in thermal conductivity. Notably, the thermoelectric figure of merit is higher for short and narrow ribbons and long and wider ribbons.

中文翻译：

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线边缘粗糙度对扶手椅型黑磷烯纳米带热电性能的影响

这项研究深入研究了扶手椅式黑色磷烯纳米带的热电特性，同时考虑了线边缘粗糙度的存在。采用紧束缚方法结合非平衡格林函数技术和兰道尔公式，探讨了各种参数对热电性能的影响。这些发现表明，随着带状长度和宽度的扩大，电导率以及功率因数呈现出增加的趋势。这种行为可归因于碰撞率升高，特别是在窄带中，这是由于长度增加时线边缘粗糙度引起的。值得注意的是，对应于最大功率因数的费米能量下的塞贝克系数在不同的宽度、长度、温度和传输机制下几乎保持恒定。此外，热电品质因数（ZT）与带材长度和宽度呈正相关。在窄宽度和长度约 1000 nm 的情况下，功率因数和品质因数随带状宽度呈上升趋势。然而，随着带宽度的进一步增加，线边缘粗糙度对热导率的影响逐渐减小。因此，由于热导率的增加，品质因数降低。值得注意的是，短而窄的带材以及长而宽的带材的热电品质因数较高。