黑磷纳米带电子结构的调控

深圳大学物理科学与技术学院,深圳大学计算凝聚态物理研究所,深圳 518060

凝聚态物理; 黑磷纳米带; 能带结构; 钝化; 稳定性; 密度泛函理论; 第一性原理计算

Modulation of electronic structure of phosphorene nanoribbon
Zhang Long, Wan Langhui, Xu Fuming, and Wei Yadong

Zhang Long, Wan Langhui, Xu Fuming, and Wei YadongCollege of Physics Science and Technology, Institute of Computational Condensed Matter Physics, Shenzhen University, Shenzhen 518060, P.R.China

condensed matter physics; phosphorene nanoribbon; band structure; passivation; stability; density functional theory; first-principles calculation

DOI: 10.3724/SP.J.1249.2015.04343

备注

基于密度泛函理论,从第一性原理出发,研究Armchair型和Zigzag型黑磷纳米带边缘钝化非金属原子对其电子结构性质的影响,探讨各类钝化结构的稳定性.计算结果显示,氢钝化或卤族原子钝化都能有效调节黒磷纳米带的电子能带结构; 对钝化后的纳米带加横向电场,能使其能隙随电场增加逐渐减小,最终由半导体特性转变为金属特性,但在垂直纳米带表面加电场,对能带结构不产生影响.综合考虑边缘钝化后纳米带电子结构性质及稳定性,指出氟化黑磷纳米带将很有希望成为光伏平台和纳米电子器件的理想材料之一.

Using the density functional theory(DFT), we perform first principles calculations to investigate the electronic properties of phosphorene nanoribbon(PNR)with or without edge passivation by non-metal atoms and systematically analyze the stability of passivated PNRs. Our calculations show that edge hydrogenation or fluorination can efficiently tune the electronic band structure of PNR. Besides, we find that the band gap of PNR with hydrogenation or fluorination significantly reduces to zero with the increase of the applied transverse electric field strength, leading to the change of PNR from semiconductor to metal. In consideration of the special electronic properties and high stability of PNRs, we suggest that PNR with edge fluorination would be the most promising candidate among those PNRs for applications in nano-electronic devices and photovoltaic devices.

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