[1]张龙,万浪辉,许富明,等.黑磷纳米带电子结构的调控[J].深圳大学学报理工版,2015,32(4):343-349.[doi:10.3724/SP.J.1249.2015.04343]
 Zhang Long,Wan Langhui,Xu Fuming,et al.Modulation of electronic structure of phosphorene nanoribbon[J].Journal of Shenzhen University Science and Engineering,2015,32(4):343-349.[doi:10.3724/SP.J.1249.2015.04343]
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黑磷纳米带电子结构的调控()
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《深圳大学学报理工版》[ISSN:1000-2618/CN:44-1401/N]

卷:
第32卷
期数:
2015年第4期
页码:
343-349
栏目:
材料科学
出版日期:
2015-07-16

文章信息/Info

Title:
Modulation of electronic structure of phosphorene nanoribbon
文章编号:
201504002
作者:
张龙万浪辉许富明卫亚东
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
Author(s):
Zhang Long Wan Langhui Xu Fuming and Wei Yadong
College of Physics Science and Technology, Institute of Computational Condensed Matter Physics, Shenzhen University, Shenzhen 518060, P.R.China
关键词:
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
Keywords:
condensed matter physics phosphorene nanoribbon band structure passivation stability density functional theory first-principles calculation
分类号:
O 469
DOI:
10.3724/SP.J.1249.2015.04343
文献标志码:
A
摘要:
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.
Abstract:
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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备注/Memo

备注/Memo:
Received:2015-06-10;Accepted:2015-06-29
Foundation:National Natural Science Foundation of China (11374246, 11447159)
Corresponding author:Professor Wei Yadong. E-mail: ywei@szu.edu.cn
Citation:Zhang Long,Wan Langhui,Xu Fuming,et al.Modulation of electronic structure of phosphorene nanoribbon[J]. Journal of Shenzhen University Science and Engineering, 2015, 32(4): 343-349.(in Chinese)
基金项目:国家自然科学基金资助项目(11374246, 11447159)
作者简介:张龙(1988—),男(汉族),湖南省岳阳市人,深圳大学硕士研究生.E-mail:zhanglong3@email.szu.edu.cn
引文:张龙,万浪辉,许富明,等. 黑磷纳米带电子结构的调控[J]. 深圳大学学报理工版,2015,32(4):343-349.
更新日期/Last Update: 2015-06-30