过渡金属原子掺杂的锯齿型磷烯纳米带的磁电子学特性

张华林; 何鑫; 张振华

doi:10.7498/aps.70.20201408

摘要

利用基于密度泛函理论的第一性原理方法, 研究了掺杂铁、钴和镍原子的锯齿型磷烯纳米带(ZPNR)的磁电子学特性. 研究表明, 掺杂和未掺杂ZPNR的结构都是稳定的. 当处于非磁态时, 未掺杂和掺杂钴原子的ZPNR为半导体, 而掺杂铁或者镍原子的ZPNR为金属. 自旋极化计算表明, 未掺杂和掺杂钴原子的ZPNR无磁性, 而掺杂铁或者镍原子的ZPNR有磁性, 但只能表现出铁磁性. 处于铁磁态时, 掺杂铁原子的ZPNR为磁性半导体, 而掺杂镍原子的ZPNR为磁性半金属. 掺杂铁或者镍原子的ZPNR的磁性主要由杂质原子贡献, 产生磁性的原因则是在ZPNR中存在未配对电子. 掺杂位置对ZPNR的磁电子学特性有一定的影响. 该研究对于发展基于磷烯纳米带的纳米电子器件具有重要意义.

关键词:

磷烯纳米带 /
掺杂 /
电子特性 /
磁性

Abstract

The magneto-electronic properties of zigzag phosphorene nanoribbons (ZPNRs) doped, respectively, with iron (Fe), cobalt (Co) and nickel (Ni) atoms are investigated by the first-principles method based on density functional theory. The calculated results show that the structures of doped and undoped ZPNR are stable because their binding energy and Gibbs free energy are negative, and the Forcite annealing dynamics simulation shows that the thermal stabilities of all doped ZPNRs are extremely high. The ground states of pristine ZPNRs and ZPNRs doped with Co atoms are nonmagnetic states, while the ground states of ZPNRs doped with Fe or Ni atoms are ferromagnetic states. When they are in the nonmagnetic states, the pristine ZPNRs and ZPNRs doped with Co atoms turn into semiconductors, while the ZPNRs doped with Fe or Ni atoms become metals. The undoped ZPNRs are direct band gap semiconductors, while the ZPNRs doped with Co atoms are indirect band gap semiconductors, and the band gaps of the latter are smaller than those of the former. The changes of the properties of the ZPNRs are due to the introduction of impurity energy band into the energy band structures. The spin-polarized calculation displays that the pristine ZPNRs and ZPNRs doped with Co atoms are non-magnetic, and the ZPNRs doped with Fe or Ni atoms are magnetic but only in the ferromagnetic state. In the ferromagnetic state, the ZPNRs doped with Fe atoms are spin semiconductors, while the ZPNR doped with Ni atoms are spin half-metals. This means that the half-metal feature can be realized by doping Ni atom into ZPNR. The magnetism of ZPNRs doped with Fe or Ni atoms is mainly contributed by impurity atoms, and the occurrence of magnetism is due to the existence of unpaired electrons in ZPNR. The doping position has a certain influence on the electromagnetic properties of ZPNR. In the ferromagnetic state, the ZPNRs are half-metals when the Ni atoms are doped near the edge of the nanoribbons, while the ZPNRs are spin semiconductors as the Ni atoms are doped near the symmetric center of the nanoribbons. These results might be of significance for developing the phosphorene based electronic nanodevices

Keywords:

作者及机构信息

长沙理工大学物理与电子科学学院, 长沙　410114

通信作者: 张华林, zhanghualin0703@126.com

基金项目: 国家自然科学基金(批准号: 61771076)和长沙理工大学近地空间电磁环境监测与建模湖南省普通高校重点实验室开放基金 (批准号: 20170106) 资助的课题

Authors and contacts

School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China

Corresponding author: Zhang Hua-Lin, zhanghualin0703@126.com

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61771076) and the Open Research Fund of the Hunan Province Higher Education Key Laboratory of Modeling and Monitoring on the Near-Earth Electromagnetic Environments, Changsha University of Science & Technology, China (Grant No. 20170106)

文章全文 : translate this paragraph

参考文献

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施引文献

图 1 掺杂ZPNR的模型结构

Fig. 1. The geometric structure of doped ZPNRs.

下载: 全尺寸图片幻灯片

图 2 模拟退火后的模型结构　(a) Fe-ZPNR; (b) Co-ZPNR; (c) Ni-ZPNR

Fig. 2. The geometric structure after anneal simulation: (a) Fe-ZPNR; (b) Co-ZPNR; (c) Ni-ZPNR.

下载: 全尺寸图片幻灯片

图 3 ZPNR处于NM态的 (a) 能带结构和 (b) 态密度

Fig. 3. (a) The band structure and (b) density of states of ZPNRs in the nonmagnetic state.

下载: 全尺寸图片幻灯片

图 4 部分能带的电荷密度　(a) Fe-ZPNR; (b) Co-ZPNR; (c) Ni-ZPNR

Fig. 4. The charge density of partial band: (a) Fe-ZPNR; (b) Co-ZPNR; (c) Ni-ZPNR.

下载: 全尺寸图片幻灯片

图 5 掺杂ZPNRs投影态密度　(a) Fe-ZPNR; (b) Co-ZPNR; (c) Ni-ZPNR

Fig. 5. The partial density of states of ZPNRs: (a) Fe-ZPNR; (b) Co-ZPNR; (c) Ni-ZPNR.

下载: 全尺寸图片幻灯片

图 6 ZPNR处于FM态的能带结构和态密度　(a) ZPNR; (b) Fe-ZPNR; (c) Co-ZPNR; (d) Ni-ZPNR

Fig. 6. The band structure and density of states of ZPNRs in the ferromagnetic state: (a) ZPNR; (b) Fe-ZPNR; (c) Co-ZPNR; (d) Ni-ZPNR.

下载: 全尺寸图片幻灯片

图 7 自旋极化电荷密度等值面图　(a) Fe-ZPNR; (b) Co-ZPNR; (c) Ni-ZPNR

Fig. 7. The isosurface plots of spin polarization charge density in the ferromagnetic state: (a) Fe-ZPNR; (b) Co-ZPNR; (c) Ni-ZPNR

下载: 全尺寸图片幻灯片

图 8 改变掺杂位置时ZPNR的能带结构　(a) NM; (b) FM

Fig. 8. The band structure of ZPNRs with different doping position: (a) NM; (b) FM.

下载: 全尺寸图片幻灯片

表 1 掺杂和未掺杂ZPNR的键长、结合能和总能差

Table 1. The bond lengths, binding energy, and total energy difference of doped and pristine ZPNRs.

system d₁/Å d₂/Å d₃/Å d₄/Å d₅/Å E_b/eV E_NM–E_FM/meV

ZPNR 2.25 2.25 2.25 — — –5.65 0
Fe-ZPNR 2.27 2.27 2.17 2.32 2.32 –5.69 130.11
Co-ZPNR 2.22 2.22 2.25 2.32 2.32 –5.68 0
Ni-ZPNR 2.26 2.26 2.25 2.50 2.48 –5.65 7.23

下载: 导出CSV

[1]	Reich E S 2014 Nature 506 19 Google Scholar
[2]	Liu H, Neal A T, Zhu Z, Luo Z, Xu X F, Tomanek D, Ye P D 2014 ACS Nano 8 4033 Google Scholar
[3]	Rodin A S, Carvalho A, Castro Neto A H 2014 Phys. Rev. Lett. 112 176801 Google Scholar
[4]	Peng X H, Wei Q, Copple A 2014 Phys. Rev. B 90 085402 Google Scholar
[5]	Duan H J, Yang M, Wang R Q 2016 Physica E 81 177 Google Scholar
[6]	Yawar M, Borhan A N 2016 Superlattices Microstruct. 89 204 Google Scholar
[7]	Hu W, Yang J L 2015 J. Phys. Chem. C 119 35 Google Scholar
[8]	Srivastava P, Hembram K P S S, Mizuseki H, Lee K R, Han S S, Kim S 2015 J. Phys. Chem. C 119 6530 Google Scholar
[9]	Ziletti A, Carvalho A, Campbell D K, Coker D F, Castro Neto A H 2015 Phys. Rev. Lett. 114 046801 Google Scholar
[10]	Lalitha M, Nataraj Y, Lakshmipathi S 2016 Appl. Surf. Sci. 377 311 Google Scholar
[11]	Son J, Hashmi A, Hong J 2016 Curr. Appl. Phys. 16 506 Google Scholar
[12]	Khan I, Hong J 2015 New J. Phys. 17 023056 Google Scholar
[13]	Hashmi A, Hong J 2015 J. Phys. Chem. C 119 9198 Google Scholar
[14]	Zheng H L, Zhang J M, Yang B S, Du X B, Yan Y 2015 Phys. Chem. Chem. Phys. 17 16341 Google Scholar
[15]	Luan Z H, Zhao L, Chang H, Sun D, Tan C L, Huang Y W 2017 Superlattices Microstruct. 111 816 Google Scholar
[16]	Li L K, Yu Y J, Ye G J, Ge Q Q, Ou X D, Wu H, Feng D L, Chen X H, Zhang Y B 2014 Nat. Nanotechno. 9 372 Google Scholar
[17]	Yao Q S, Huang C X, Yuan Y B, Liu Y Z, Liu S M, Deng K M, Kan E 2015 J. Phys. Chem. C 119 6923 Google Scholar
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[19]	Yu X C, Zhang S L, Zeng H B, Wang Q J 2016 Nano Energy 25 34 Google Scholar
[20]	Guo H Y, Lu N, Dai J, Wu X J, Zeng X C 2014 J. Phys. Chem. C 118 14051 Google Scholar
[21]	Zhang J, Liu H J, Cheng L, Wei J, Liang J H, Fan D D, Shi J, Tang X F, Zhang Q J 2014 Sci. Rep. 4 6452 Google Scholar
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[24]	Wu Q Y, Shen L, Yang M, Cai Y Q, Huang Z G, Feng Y P 2015 Phys. Rev. B 92 035436 Google Scholar
[25]	Xu L C, Song X J, Yang Z, Cao L, Liu R P, Li X Y 2015 Appl. Surf. Sci. 324 640 Google Scholar
[26]	Peng X H, Copple A, Wei Q 2014 J. Appl. Phys. 116 144301 Google Scholar
[27]	Zhang X O, Li Q F, Xu B, Wan B, Yin J, Wan X G 2016 Phys. Lett. A 380 614 Google Scholar
[28]	Chen N, Wang Y P, Mu Y W, Fan Y F, Li S D 2017 Phys. Chem. Chem. Phys. 19 25441 Google Scholar
[29]	Guo C X, Xia C X, Wang T X, Liu Y F 2017 J. Semicond. 38 033005 Google Scholar
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[36]	Zhao T, Fan Z Q, Zhang Z H, Zhou R L 2019 J. Phys. D: Appl. Phys. 52 475301 Google Scholar
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[41]	Hu J K, Zhang Z H, Fan Z Q, Zhou R L 2019 Nanotechnol. 30 485703 Google Scholar
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过渡金属原子掺杂的锯齿型磷烯纳米带的磁电子学特性