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Electronic and transport properties of zigzag phosphorene nanoribbons with nonmetallic atom terminations

机译：非金属原子终端之曲磷纳米波氏的电子和运输特性

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Using the first-principles method based on density-functional theory and nonequilibrium Green's function, electronic properties of zigzag phosphorene nanoribbons (ZPNRs) terminated with nonmetallic (NM) atoms such as H, C, F, N, O, S and Si, as well as a pristine case, are studied systematically. Three possible cases are considered, namely, ZPNRs with symmetrical edge terminations, asymmetrical edge terminations, and the half-bare edge case. It is shown that the pristine ZPNRs show metallic behavior. For ZPNRs terminated with C, O, S and Si atoms, they are always metals regardless of the termination cases. For ZPNR terminated with H, F, and N, the electronic structure is either a metal or a semiconductor, which depends on the termination cases. The results from the calculated edge formation energy show that the ribbons with C, F, N, O, S and Si atom edge modifications are more stable than the H-terminated ZPNR. Moreover, an applied external transverse electric field can effectively modulate the bandgaps of ZPNRs terminated with H, F and N, especially reducing the gap with the increase of the applied external transverse electric field strength. The ZPNRs terminated with N undergo a semiconductor-to-metal transition. We also investigate the electronic transport properties in nano devices consisting of the ZPNRs terminated respectively by O and S at both edges and with the fully bare edge. It is found that O and S terminated ZPNR devices have a good linear response on bias, and the current is bigger than the pristine case. The results indicate that the introduction of NM atoms at the edge(s) can effectively modulate the electronic and transport properties of ZPNRs. These novel electronic properties suggest that PNRs are a promising candidate for future nanoelectronic and optoelectronic applications.
机译：利用基于密度功能理论和非预测绿色功能的第一原理方法，用非金属（NM）原子如H，C，F，N，O，S和Si终止了Zigzag磷烯纳米纳米（ZPNR）的电子性质，如以及系统地研究了原始案例。考虑三种可能的情况，即具有对称边缘终端，非对称边缘终端和半裸边缘壳体的ZPNR。结果表明，原始ZPNRS显示了金属行为。对于用C，O，S和Si原子终止的ZPNR，无论终止情况如何，它们都是金属。对于ZPNR终止于H，F和N，电子结构是金属或半导体，其取决于终端情况。所计算的边缘形成能量的结果表明，具有C，F，N，O，S和Si原子边缘修改的色带比H封端的ZPNR更稳定。此外，所施加的外部横向电场可以有效地调节与H，F和N终止的ZPNR的带隙，特别是随着所施加的外部横向电场强度的增加来降低间隙。用N终止的ZPNR经历半导体到金属转换。我们还研究了由分别在两个边缘的ZPNR终止的ZPNR组成的纳米器件中的电子传输特性，并且具有完全裸边缘。发现O和S终止的ZPNR器件对偏压具有良好的线性响应，并且电流比原始壳体大。结果表明，边缘处的NM原子引入NM原子可以有效地调节ZPNR的电子和传输特性。这些新颖的电子特性表明，PNR是未来纳米电子和光电应用的有希望的候选者。

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  • 来源
    《RSC Advances》 |2020年第3期|共10页
  • 作者

    Sun L.; Zhang Z. H.; Wang H.; Li M.;

  • 作者单位

    Cent S Univ Sch Phys &

    Elect Changsha 410083 Peoples R China;

    Changsha Univ Sci &

    Technol Sch Phys &

    Elect Sci Changsha 410114 Peoples R China;

    Shenzhen Univ Coll Mechatron &

    Control Engn Guangdong Prov Key Lab Micro Nano Optomechatron E Shenzhen 518060 Peoples R China;

    Cent S Univ Sch Phys &

    Elect Changsha 410083 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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