Robust charge spatial separation and linearly tunable band gap of low-energy tube-edge phosphorene nanoribbon.
Robust charge spatial separation and linearly tunable band gap of low-energy tube-edge phosphorene nanoribbon.
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DOI：
10.1039/d1na00332a
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发表时间：
2021-07-27
影响因子：
4.7
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中科院分区：
文献类型：
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磷烯纳米带（PNRs）具有多种用途，其性能与边缘结构密切相关。最近，在pnr的锯齿边发现了一种独特的管状重构（ZZ[Tube]），它是最低的构型。因此，应该重新考虑对pnr的研究。在本文中，我们系统地探讨了不同边缘结构（包括ZZ[Tube]， ZZ和ZZ[ad]）的锯齿形pnr的宽度和应变效应。ZZ型PNRs的带隙很小，几乎与宽度和应变无关。在ZZ[ad] pnr中存在显著的带隙，带隙随带宽的减小而增大，但对应变不敏感。相比之下，当宽度从12增加到65时，ZZ[管]pnr的带隙从1.08到0.70 eV变化Å。此外，在一定应变范围内，ZZ[Tube] pnr的带隙呈现线性响应。此外，ZZ[Tube] PNRs的载流子有效质量（电子为0.50 m0，空穴为0.94 m0）远低于ZZ[ad]，即使在- 5%至5%的应变范围内，VBM和CBM电荷也能实现空间分离。它们易于形成、能量最低、光有效质量、应变线性带隙响应和强大的电荷空间分离，使ZZ[管]PNRs在微电子和光电应用中具有潜在的优异性能。磷烯纳米带（PNRs）具有多种用途，其性能与边缘结构密切相关。
Versatile applications have been proposed for phosphorene nanoribbons (PNRs), whose properties depend strongly on the edge structures. Recently, a unique tube-reconstruction at the zigzag edge (ZZ[Tube]) of PNRs was discovered to be the lowest configuration. Therefore, studies on PNRs should be reconsidered. In this paper, we systemically explore the width and strain effects on zigzag PNRs with different edge structures, including ZZ[Tube], ZZ and ZZ[ad] edges. ZZ PNRs always have small band gaps which are nearly independent of both width and strain. A remarkable band gap exists in ZZ[ad] PNRs which increases with a decrease in the ribbon width but is not sensitive to strain. In contrast, the band gaps of ZZ[Tube] PNRs change from 1.08 to 0.70 eV as the width increases from 12 to 65 Å. In addition, the band gaps of ZZ[Tube] PNRs show a linear response under a certain range of strain. In addition, the carrier effective masses (0.50 m0 for electrons and 0.94 m0 for holes) of ZZ[Tube] PNRs are much lower than for ZZ[ad], and the VBM and CBM charges are robustly spatially separated even under strains ranging from −5% to 5%. Their ease of formation, lowest energy, light effective mass, linear band gap response to strain and robust charge spatial separation provide ZZ[Tube] PNRs with potentially excellent performance in microelectronic and opto-electric applications. Versatile applications have been proposed for phosphorene nanoribbons (PNRs), whose properties depend strongly on the edge structures.
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