Citation: Jun-Qing WEN, Fan YU, Qiu-Sheng SHI, Yang YANG, Hua WU, Xia FENG, Jian-Min ZHANG, Yu-Shun HAN. Electronic structures and magnetic properties of ZnO nanoribbons with armchair edges passivated by nitrogen under electric field and strains[J]. Chinese Journal of Inorganic Chemistry, ;2023, 39(2): 211-220. doi: 10.11862/CJIC.2022.285 shu

Electronic structures and magnetic properties of ZnO nanoribbons with armchair edges passivated by nitrogen under electric field and strains

Jun-Qing WEN ^1,, ,
Fan YU ¹ ,
Qiu-Sheng SHI ² ,
Yang YANG ¹ ,
Hua WU ¹ ,
Xia FENG ¹ ,
Jian-Min ZHANG ³ ,
Yu-Shun HAN ¹

1.
School of Science, Xi′an Shiyou University, Xi′an 710065, China
2.
School of Mechanical Engineering, Inner Mongolia University of Technology, Hohhot 010051, China
3.
School of Physics and Information Technology, Shaanxi Normal University, Xi′an 710119, China

Corresponding author: Jun-Qing WEN, jqwen1221@xsyu.edu.cn
Received Date: 3 June 2022
Revised Date: 25 November 2022

Figures(10)

The electronic and magnetic properties of nitrogen - passivated ZnO nanoribbons with armchair edges (NA8-ZnONRs) under electric field and strains were studied by density functional theory (DFT) at LDA+U level. Through the detailed calculation of the structures, electronic structures, and magnetism of the system, the results show that the pure ZnO nanoribbons with armchair edges (A8-ZnONRs) are a non-magnetic P-type semiconductor. NA8-ZnONRs have ferromagnetic metal characteristics. Its magnetism mainly comes from the spin polarization of N2p orbit (2.56μ_B) and O2p orbit (0.69μ_B), and the total magnetic moment is 3.21μ_B. NA8-ZnONRs system has a strong response to X - axis electric field. By adjusting the amplitude of the X - axis electric field, the magnetic moments of the system can be effectively adjusted. Under the action of X-axis electric field, the system still has fer- romagnetic metallicity, and the magnetism mainly comes from the spin polarization of N2p orbit and O2p orbit. After applying X-axis strains, the system still has ferromagnetic metallicity. Compared with the intrinsic magnetic moment of NA8-ZnONRs nanoribbons, the total magnetic moments of the system increase significantly, indicating that the system has an obvious corresponding effect on the strains. With the adjustment of strain amplitude, the change of total magnetic moment is flat. The results show that the application of strains can effectively adjust the magnetic moments of the system. However, the corresponding magnetic moments of the system to the strains change is not obvious in a small strain range.
- density functional theory,
- ZnO nanoribbons with armchair edges,
- electronic structure,
- magnetic properties,
- spin polarization
1. [1]
  Tabassum S, Yamasue E, Okumura H, Ishihara K N. Electrical stability of Al- doped ZnO transparent electrode prepared by sol- gel method[J]. Appl. Surf. Sci., 2016,377:355-361. doi: 10.1016/j.apsusc.2016.03.133
2. [2]
  QUAN W L, ZHANG J M, SHEN J H, LI L C, LI J J. Hierarchical ZnO: Architecture, morphological control and photocatalytic activity[J]. Chinese J. Inorg. Chem., 2015,31(8):1626-1636.
3. [3]
  Khuili M, Fazouan N, Makarim H A, Halani G, Atmani E H. Compara- tive first principles study of ZnO doped with group Ⅲ elements[J]. J. Alloy. Compd., 2016,688:368-373.
4. [4]
  WEN H, SHI C D, HU Y, RONG H R, SHA Y Y, LIU H J, ZHANG H P, LIU Q. Two dimensional coordination polymer derived nitrogen - doped carbon/ZnO nanocomposites as high performance anode material of lithium-Ion batteries[J]. Chinese J. Inorg. Chem., 2019,35(1):50-58.
5. [5]
  Aravindh S A, Schwingenschloegl U, Roqan I S. Ferromagnetism in Gd doped ZnO nanowires: A first principles study[J]. J. Appl. Phys., 2014,116(23)233906. doi: 10.1063/1.4904860
6. [6]
  Lin H, Lin C F, Zhuang D T, Li X X, Li J B. Low temperature prepara- tion of perpendicularly oriented ZnO nanosheet films and application to dye-sensitised solar cells[J]. Int. J. Mater. Prod. Technol., 2010,37(3/4):305-311. doi: 10.1504/IJMPT.2010.031430
7. [7]
  Chen Y, Shao Y, Zhang X H, Jia C, Su Y, Li Q, Liu L Z, Guo T B. Heavily doped ZnO nanobelts and their violet emission[J]. J. Nanosci. Nanotechnol., 2011,11(2):1205-1209. doi: 10.1166/jnn.2011.3086
8. [8]
  Wu L L, Gao Z G, Zhang E, Gao H, Li H, Zhang X. Synthesis and optical properties of N-In Co-doped ZnO nanobelts[J]. J. Lumin., 2010,130(2):334-340. doi: 10.1016/j.jlumin.2009.09.013
9. [9]
  Zang C H, Su J F, Zhang D M, Zhang Y S. Photoluminescence of ZnO: Sb nanobelts fabricated by thermal evaporation method[J]. J. Lumin., 2011,131(8):1817-1811. doi: 10.1016/j.jlumin.2011.03.040
10. [10]
  Topsakal M, Cahangirov S, Bekaroglu E, Ciraci S. First - principles study of zinc oxide honeycomb structures[J]. Phys. Rev. B, 2009,80(23)235119. doi: 10.1103/PhysRevB.80.235119
11. [11]
  Botello-Mendez A R, Martinez-Martinez M T, Lopez-Urias F, Terrones M, Terrones H. Metallic edges in zinc oxide nanoribbons[J]. Chem. Phys. Lett., 2007,448(4/5/6):258-263.
12. [12]
  Kou L Z, Li C, Zhang Z H, Guo W L. Electric-field and hydrogen- passivation - induced band modulations in armchair ZnO nanorib-bons[J]. Phys. Chem. C, 2010,114(2):1326-1331. doi: 10.1021/jp909584j
13. [13]
  Botello-Méndez A R, López-Ur F, Terrones M, Terrones H. Magnetic behavior in zinc oxide zigzag nanoribbons[J]. Nano lett., 2008,8(6):1562-1565. doi: 10.1021/nl072511q
14. [14]
  Wu M H, Wu X, Zeng X C. Exploration of half metallicity in edge-modified graphene nanoribbons[J]. J. Phys. Chem. C, 2010,114(9):3937-3943. doi: 10.1021/jp100027w
15. [15]
  Yang X, Dou X, Rouhanipous A, Zhi L, Räder H J, Mullen K. Two-dimensional graphene nanoribbons[J]. J. Am. Chem. Soc., 2008,130(13):4216-4217. doi: 10.1021/ja710234t
16. [16]
  Johnson J L, Behnam A, Pearton S J, Ural A. Hydrogen sensing using Pd-functionalized multi-layer graphene nanoribbon networks[J]. Adv. Mater., 2010,22(43):4877-4882. doi: 10.1002/adma.201001798
17. [17]
  Shahrokhi M. Tuning the band gap and optical spectra of monolayer penta-graphene under in-plane biaxial strains[J]. Optik, 2017,136:205-209. doi: 10.1016/j.ijleo.2017.02.033
18. [18]
  Geim A K, Grigorieva I V. Van der waals heterostructures[J]. Nature, 2013,499(7459):419-424. doi: 10.1038/nature12385
19. [19]
  Shahrokhi M. Quasi-particle energies and optical excitations of ZnS monolayer honeycomb structure[J]. Appl. Surf. Sci., 2016,390:377-382. doi: 10.1016/j.apsusc.2016.08.055
20. [20]
  All Abbas J M, Narin P, Kutlu E, Lisesivdin S B, Ozbay E. Electronic properties of zigzag ZnO nanoribbons with hydrogen and magnesium passivation[J]. Physica B, 2019,556:12-17. doi: 10.1016/j.physb.2018.12.003
21. [21]
  Tit N, Othman W, Shaheen A, Ali M. High selectivity of N- doped ZnO nano-ribbons in detecting H₂, O₂ and CO₂ molecules: Effect of negative - differential resistance on gas - sensing[J]. Sens. Actuators B - Chem., 2018,270:167-172. doi: 10.1016/j.snb.2018.04.175
22. [22]
  Shaheen A, Ali M, Othman W, Tit N. Origins of negative differential resistance in N-doped ZnO nanoribbons: Ab-initio investigation[J]. Sci. Rep., 2019,9:9914-9920. doi: 10.1038/s41598-019-46335-0
23. [23]
  Shaheen A, Othman W, Ali M, Tit N. Catalyst-induced gas-sensing selectivity in ZnO nanoribbons: Ab - initio investigation at room temperature[J]. Appl. Surf. Sci., 2020,505144602. doi: 10.1016/j.apsusc.2019.144602
24. [24]
  Paliwal A, Sharma A, Tomar M, Gupta V. Carbon monoxide (CO) optical gas sensor based on ZnO thin films[J]. Sens. Actuators B-Chem., 2017,250:679-685. doi: 10.1016/j.snb.2017.05.064
25. [25]
  Bhati V S, Ranwa S, Rajamani S, Kumari K. Improved sensitivity with low limit of detection of a hydrogen gas sensor based on GO- loaded Ni - doped ZnO nanostructures[J]. ACS Appl. Mater. Interfaces, 2018,10(13)11116. doi: 10.1021/acsami.7b17877
26. [26]
  Wu M, Wu X, Pei Y, Zeng X C. Inorganic nanoribbons with unpas- sivated zigzag edges: Half metallicity and edge reconstruction[J]. Nano Res., 2011,4(2):233-239. doi: 10.1007/s12274-010-0074-9
27. [27]
  Naderi S, Javaheri S, Shahrokhi M, Nia B A, Shahmoradi S. Optical properties of zigzag and armchair ZnO nanoribbons[J]. Physica E, 2020,124114218. doi: 10.1016/j.physe.2020.114218
28. [28]
  Chen Q, Zhu L, Wang J. Edge-passivation induced half-metallicity of zigzag zinc oxide nanoribbons[J]. Appl. Phys. Lett., 2009,95(13)133116. doi: 10.1063/1.3238561
29. [29]
  Kou L Z, Li C, Zhang Z H, Guo W. Tuning magnetism in zigzag ZnO nanoribbons by transverse electric fields[J]. ACS Nano, 2010,4(4):2124-2129. doi: 10.1021/nn901552b
30. [30]
  Si H, Pan B C. Strain-induced semiconducting-metallic transition for ZnO zigzag nanoribbons[J]. J. Appl. Phys., 2010,107(9)094313. doi: 10.1063/1.3374684
31. [31]
  Kilic M E, Erkoc S. Structural properties of defected ZnO nanorib- bons under uniaxial strain: Molecular dynamics simulations[J]. Curr. Appl. Phys., 2014,14(1):57-62. doi: 10.1016/j.cap.2013.10.009
32. [32]
  Kresse G, Furthmüller J. Efficiency of ab-initio total energy calcula- tions for metals and semiconductors using a plane - wave basis set[J]. Comput. Mater. Sci., 1996,6(1):15-21. doi: 10.1016/0927-0256(96)00008-0
33. [33]
  Blöchl P E. Projector augmented-wave method[J]. Phys. Rev. B, 1994,50(24)17953. doi: 10.1103/PhysRevB.50.17953
34. [34]
  Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals[J]. Phys. Rev. B, 1993,47(1):558-561. doi: 10.1103/PhysRevB.47.558
35. [35]
  Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total- energy calculations using a plane-wave basis set[J]. Phys. Rev. B, 1996,54(16):11169-11186. doi: 10.1103/PhysRevB.54.11169
36. [36]
  Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Phys. Rev. B, 1999,59(3):1758-1775. doi: 10.1103/PhysRevB.59.1758
37. [37]
  Kausar H, Salleh N A, Deghfel B, Yaakob M K, Mohamad A A. DFT + U calculations for electronic, structural, and optical properties of ZnO wurtzite structure: A review[J]. Results Phys., 2020,16102829. doi: 10.1016/j.rinp.2019.102829
38. [38]
  Wen J Q, Han Y S, Yang X, Zhang J M. Computational research of electronic, optical and magnetic properties of Ce and Nd co-doped ZnO[J]. J. Phys. Chem. Solids, 2019,125:90-95. doi: 10.1016/j.jpcs.2018.10.014
39. [39]
  Wen J Q, Lin P, Han Y S, Li N, Chen G X, Bai L H, Guo S L, Wu H, He W L, Zhang J M. Insights into enhanced ferromagnetic activity of P doping graphene-ZnO monolayer with point defects[J]. Mater. Chem. Phys., 2021,270124855. doi: 10.1016/j.matchemphys.2021.124855
40. [40]
  HAN Y S. Study on magnetic control and mechanism of ZnO nanoribbons under electro mechanical coupling[J]. Xi'an: Xi'an Shiyou University, 2021:23-34.
41. [41]
  Monkhorst H J, Pack J D. Special points for brillouin-zone integra- tions[J]. Phys. Rev. B, 1976,13(12):5188-5193. doi: 10.1103/PhysRevB.13.5188
42. [42]
  Rashed H A, Umran N M. The stability and electronic properties of Si-doped ZnO nanosheet: A DFT study[J]. Mater. Res. Express, 2019,6045044. doi: 10.1088/2053-1591/aaf91e
43. [43]
  Guo H Y, Zhao Y, Lu N, Kan E, Zeng X C, Wu X J, Yang J L. Tunable magnetism in a nonmetal-substituted ZnO monolayer: A first- principles study[J]. J. Phys. Chem. C, 2012,116:11336-11342. doi: 10.1021/jp2125069
44. [44]
  Tan C, Sun D, Xu D, Tian X, Huang Y. Tuning electronic structure and optical properties of ZnO monolayer by Cd doping[J]. Ceram. Int., 2016,42:10997-11002. doi: 10.1016/j.ceramint.2016.03.238
45. [45]
  Park Y K, Ahmad U, Lee E W, Hong D W, Hahn Y. Single ZnO nano- belt based field effect transistors (FETs)[J]. J. Nanosci. Nanotechnol., 2019,9(10):45-50.
1. [1]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
2. [2]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
3. [3]
  Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
4. [4]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
5. [5]
  Qi Li , Pingan Li , Zetong Liu , Jiahui Zhang , Hao Zhang , Weilai Yu , Xianluo Hu . Fabricating Micro/Nanostructured Separators and Electrode Materials by Coaxial Electrospinning for Lithium-Ion Batteries: From Fundamentals to Applications. Acta Physico-Chimica Sinica, 2024, 40(10): 2311030-. doi: 10.3866/PKU.WHXB202311030
6. [6]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
7. [7]
  Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075
8. [8]
  Lu XU , Chengyu ZHANG , Wenjuan JI , Haiying YANG , Yunlong FU . Zinc metal-organic framework with high-density free carboxyl oxygen functionalized pore walls for targeted electrochemical sensing of paracetamol. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 907-918. doi: 10.11862/CJIC.20230431
9. [9]
  Donghui PAN , Yuping XU , Xinyu WANG , Lizhen WANG , Junjie YAN , Dongjian SHI , Min YANG , Mingqing CHEN . Preparation and in vivo tracing of ⁶⁸Ga-labeled PM_2.5 mimetic particles for positron emission tomography imaging. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 669-676. doi: 10.11862/CJIC.20230468
10. [10]
  Xiaoning TANG , Shu XIA , Jie LEI , Xingfu YANG , Qiuyang LUO , Junnan LIU , An XUE . Fluorine-doped MnO₂ with oxygen vacancy for stabilizing Zn-ion batteries. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1671-1678. doi: 10.11862/CJIC.20240149
11. [11]
  Kun WANG , Wenrui LIU , Peng JIANG , Yuhang SONG , Lihua CHEN , Zhao DENG . Hierarchical hollow structured BiOBr-Pt catalysts for photocatalytic CO₂ reduction. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1270-1278. doi: 10.11862/CJIC.20240037
12. [12]
  Haitang WANG , Yanni LING , Xiaqing MA , Yuxin CHEN , Rui ZHANG , Keyi WANG , Ying ZHANG , Wenmin WANG . Construction, crystal structures, and biological activities of two Ln^Ⅲ₃ complexes. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1474-1482. doi: 10.11862/CJIC.20240188
13. [13]
  Xinyu Yin , Haiyang Shi , Yu Wang , Xuefei Wang , Ping Wang , Huogen Yu . Spontaneously Improved Adsorption of H₂O and Its Intermediates on Electron-Deficient Mn^(3+δ)+ for Efficient Photocatalytic H₂O₂ Production. Acta Physico-Chimica Sinica, 2024, 40(10): 2312007-. doi: 10.3866/PKU.WHXB202312007
14. [14]
  Jingjing QING , Fan HE , Zhihui LIU , Shuaipeng HOU , Ya LIU , Yifan JIANG , Mengting TAN , Lifang HE , Fuxing ZHANG , Xiaoming ZHU . Synthesis, structure, and anticancer activity of two complexes of dimethylglyoxime organotin. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1301-1308. doi: 10.11862/CJIC.20240003
15. [15]
  Siyu HOU , Weiyao LI , Jiadong LIU , Fei WANG , Wensi LIU , Jing YANG , Ying ZHANG . Preparation and catalytic performance of magnetic nano iron oxide by oxidation co-precipitation method. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1577-1582. doi: 10.11862/CJIC.20230469
16. [16]
  Chunmei GUO , Weihan YIN , Jingyi SHI , Jianhang ZHAO , Ying CHEN , Quli FAN . Facile construction and peroxidase-like activity of single-atom platinum nanozyme. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1633-1639. doi: 10.11862/CJIC.20240162
17. [17]
  Xiaoling LUO , Pintian ZOU , Xiaoyan WANG , Zheng LIU , Xiangfei KONG , Qun TANG , Sheng WANG . Synthesis, crystal structures, and properties of lanthanide metal-organic frameworks based on 2, 5-dibromoterephthalic acid ligand. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1143-1150. doi: 10.11862/CJIC.20230271
18. [18]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
19. [19]
  Yingchun ZHANG , Yiwei SHI , Ruijie YANG , Xin WANG , Zhiguo SONG , Min WANG . Dual ligands manganese complexes based on benzene sulfonic acid and 2, 2′-bipyridine: Structure and catalytic properties and mechanism in Mannich reaction. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1501-1510. doi: 10.11862/CJIC.20240078
20. [20]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114

Get Citation

PDF

XML

Metrics

PDF Downloads(4)
Abstract views(589)
HTML views(31)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142