Line Edge Roughness Effects on the Thermoelectric Properties of Armchair Black Phosphorene Nanoribbons

Abstract 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.