Abstract The electronic structures and transport properties of edge-passivated Bi2O2Se nanoribbons have been investigated by combining the density functional theory and non-equilibrium Green’s functions. Compared with the bare Bi2O2Se nanoribbons, the stability of H, F, Cl-passivated Bi2O2Se nanoribbons is greatly improved. The band structures show that the bare Bi2O2Se nanoribbons are metallic whereas H, F, Cl-passivated ones are direct band gap semiconductors, and their band gaps slightly decrease as increasing ribbon width due to the quantum confinement effect. Meanwhile, the current-voltage characteristics of edge-passivated Bi2O2Se nanoribbons have also been obtained. The results show that not only the ribbon width, but also the edge passivation atom can effectively manipulate the electronic transport properties of Bi2O2Se nanoribbons. These findings can help us to make appropriate choices in edge passivation atom and ribbon width to adjust the electronic transport properties of Bi2O2Se nanoribbons.

中文翻译：

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具有不同边缘钝化类型的 Bi2O2Se 纳米带的电子结构和传输特性

摘要 结合密度泛函理论和非平衡格林函数，研究了边缘钝化Bi2O2Se纳米带的电子结构和传输特性。与裸 Bi2O2Se 纳米带相比，H、F、Cl 钝化的 Bi2O2Se 纳米带的稳定性大大提高。能带结构表明，裸 Bi2O2Se 纳米带是金属的，而 H、F、Cl 钝化的纳米带是直接带隙半导体，由于量子限制效应，它们的带隙随着带宽度的增加而略微减小。同时，还获得了边缘钝化的 Bi2O2Se 纳米带的电流-电压特性。结果表明，不仅带宽度，而且边缘钝化原子都可以有效地操纵 Bi2O2Se 纳米带的电子传输特性。