Skip to main content
SpringerLink
Log in

Tunable electronic structures and magnetism in arsenene nanosheets via transition metal doping

  • Original Paper
  • Published:
Journal of Materials Science Aims and scope Submit manuscript

Abstract

Based on density-functional theory, the electronic structures and magnetism of 3d transition metal (TM)-doped arsenene nanosheets are investigated by means of first-principles methods. The results show that Sc- and Co-doped arsenene nanosheets possess the nonmagnetic semiconducting properties, while Ti, Cr, and Cu substituting As atom can induce dilute magnetic semiconductor phase. Moreover, half-metal properties are induced in the V-, Mn-, Fe-, and Ni-doped arsenene nanosheets. In addition, results also show that Ti-, V-, Mn-, and Fe-doped arsenene nanosheets present ferromagnetic coupling, whereas Cr substitutional doping results in an antiferromagnetic coupling under their most stable configuration. These results indicate that TM doping can tune effectively the electronic and magnetic properties in the arsenene nanosheets.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6

Similar content being viewed by others

References

  1. Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A (2011) Single-layer MoS2 transistors. Nat Nanotechnol 6:147–150

    Article  Google Scholar 

  2. Wang Q, Kalantar-Zadeh K, Kis A, Coleman JN, Strano MS (2012) Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat Nanotechnol 7:699–712

    Article  Google Scholar 

  3. Xia F, Farmer DB, Lin Y, Avouris P (2010) Graphene field-effect transistors with high on/off current ratio and large transport band gap at room temperature. Nano Lett 10:715–718

    Article  Google Scholar 

  4. Bernardi M, Palummo M, Grossman JC (2013) Extraordinary sunlight absorption and one nanometer thick photovoltaics using two-dimensional monolayer materials. Nano Lett 13:3664–3670

    Article  Google Scholar 

  5. Jariwala D, Sangwan VK, Lauhon LJ, Marks TJ, Hersam MC (2014) Emerging device applications for semiconducting two-dimensional transition metal dichalcogenides. ACS Nano 8:1102–1120

    Article  Google Scholar 

  6. Bonaccorso F, Sun Z, Hasan T, Ferrari AC (2010) Graphene photonics and optoelectronics. Nat photonics 4:611–622

    Article  Google Scholar 

  7. Li X, Yang J (2014) CrXTe3 (X = Si, Ge) nanosheets: two dimensional intrinsic ferromagnetic semiconductors. J Mater Chem C 2:7071–7076

    Article  Google Scholar 

  8. Mak KF, He K, Shan J, Heinz TF (2012) Control of valley polarization in monolayer MoS2 by optical helicity. Nat Nanotechnol 7:494–498

    Article  Google Scholar 

  9. Ma Y, Dai Y, Guo M, Niu C, Lu J, Huang B (2011) Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe2, MoTe2 and WS2 monolayers. Phys Chem Chem Phys 13:15546–15553

    Article  Google Scholar 

  10. Zheng H, Zhang J, Yang S, Du X, Yan Y (2015) A first-principles study on the magnetic properties of nonmetal atom doped phosphorene monolayers. Phys Chem Chem Phys 17:16341–16350

    Article  Google Scholar 

  11. Cai L, He J, Liu Q, Yao T, Chen L, Yan W, Hu F, Jiang Y, Zhao Y, Hu T, Sun Z, Wei S (2015) Vacancy-induced ferromagnetism of MoS2 nanosheets. J Am Chem Soc 137:2622–2627

    Article  Google Scholar 

  12. Ataca C, Ciraci S (2010) Functionalization of BN honeycomb structure by adsorption and substitution of foreign atoms. Phys Rev B 82:165402

    Article  Google Scholar 

  13. Srivastava P, Hembram KPSS, Mizuseki H, Lee KR, Han SS, Kim S (2015) Tuning the electronic and magnetic properties of phosphorene by vacancies and adatoms. J Phys Chem C 119:6530–6538

    Article  Google Scholar 

  14. Bekaroglu E, Topsakal M, Cahangirov S, Ciraci S (2010) First-principles study of defects and adatoms in silicon carbide honeycomb structures. Phys Rev B 81:075433

    Article  Google Scholar 

  15. Kamal C, Ezawa M (2015) Arsenene: two-dimensional buckled and puckered honeycomb arsenic systems. Phys Rev B 91:085423

    Article  Google Scholar 

  16. Zhu Z, Guan J, Tománek D (2015) Strain-induced metal-semiconductor transition in monolayers and bilayers of gray arsenic: a computational study. Phys Rev B 91:161404

    Article  Google Scholar 

  17. Wang Y, Zhang C, Ji W, Wang P (2015) Unexpected band structure and half-metal in non-metal-doped arsenene sheet. Appl Phys Express 8:065202

    Article  Google Scholar 

  18. Wang Y, Ding Y (2015) Electronic structure and carrier mobilities of arsenene and antimonene nanoribbons: a first-principle study. Nanoscale Res Lett 10:1–10

    Article  Google Scholar 

  19. Xia C, Xue B, Wang T, Peng Y, Jia Y (2015) Interlayer coupling effects on Schottky barrier in the arsenene-graphene van der Waals heterostructures. Appl Phys Lett 107:193107

    Article  Google Scholar 

  20. Du J, Xia C, Wang T, Zhao X, Tan X, Wei S (2016) First-principles studies on substitutional doping by group IV and VI atoms in the two-dimensional arsenene. Appl Surf Sci 378:350–356

    Article  Google Scholar 

  21. Yazyev OV, Helm L (2007) Defect-induced magnetism in graphene. Phys Rev B 75:125408

    Article  Google Scholar 

  22. Yang J, Kim D, Hong J, Qian X (2010) Magnetism in boron nitride monolayer: adatom and vacancy defect. Surf Sci 604:1603–1607

    Article  Google Scholar 

  23. Lehtinen PO, Foster AS, Ayuela A, Krasheninnikov A, Nordlund K, Nieminen RM (2003) Magnetic properties and diffusion of adatoms on a graphene sheet. Phys Rev Lett 91:017202

    Article  Google Scholar 

  24. Cao C, Wu M, Jiang J, Cheng H (2010) Transition metal adatom and dimer adsorbed on graphene: induced magnetization and electronic structures. Phys Rev B 81:205424

    Article  Google Scholar 

  25. Santos EJG, Sánchez-Portal D, Ayuela A (2010) Magnetism of substitutional Co impurities in graphene: realization of single π vacancies. Phys Rev B 81:125433

    Article  Google Scholar 

  26. Yang K, Wu R, Shen L, Feng Y, Dai Y, Huang B (2010) Origin of d0 magnetism in II–VI and III–V semiconductors by substitutional doping at anion site. Phys Rev B 81:125211

    Article  Google Scholar 

  27. Ma Y, Dai Y, Guo M, Niu C, Zhu Y, Huang B (2012) Evidence of the existence of magnetism in pristine VX2 monolayers (X = S, Se) and their strain-induced tunable magnetic properties. ACS Nano 6:1695–1701

    Article  Google Scholar 

  28. Huang B, Yu J, Wei S (2011) Strain control of magnetism in graphene decorated by transition-metal atoms. Phys Rev B 84:075415

    Article  Google Scholar 

  29. Cao D, Shu H, Wu T, Jiang Z, Jiao Z, Cai M, Hu W (2016) First-principles study of the origin of magnetism induced by intrinsic defects in monolayer MoS2. Appl Surf Sci 361:199–205

    Article  Google Scholar 

  30. Cai Y, Ke Q, Zhang G, Zhang Y (2015) Energetics, charge transfer and magnetism of small molecules physisorbed on phosphorene. J Phys Chem C 119:3102–3110

    Article  Google Scholar 

  31. Khan I, Hong J (2015) Manipulation of magnetic state in phosphorene layer by non-magnetic impurity doping. New J Phys 17:023056

    Article  Google Scholar 

  32. Zhang S, Hu Y, Hu Z, Cai B, Zeng H (2015) Hydrogenated arsenenes as planar magnet and Dirac material. Appl Phys Lett 107:022102

    Article  Google Scholar 

  33. Li Z, Xu W, Yu Y, Du H, Zhen K, Wang J, Luo L, Qiu H, Yang X (2016) Monolayer hexagonal arsenene with tunable electronic structures and magnetic properties via impurity doping. J Mater Chem C 4:362–370

    Article  Google Scholar 

  34. Li Y, Xia C, Wang T, Tan X, Zhao X, Wei S (2016) Light adatoms influences on electronic structures of the two-dimensional arsenene nanosheets. Solid State Commun 230:6–10

    Article  Google Scholar 

  35. Hashmi A, Hong J (2015) Transition metal doped phosphorene: first-principles study. J Phys Chem C 119:9198–9204

    Article  Google Scholar 

  36. Yu W, Zhu Z, Niu C, Li C, Cho J, Jia Y (2016) Dilute magnetic semiconductor and half-Metal behaviors in 3d transition-metal doped black and blue phosphorenes: a first-principles study. Nanoscale Res Lett 11:1–9

    Article  Google Scholar 

  37. Zhou Y, Dong J, Wang Z, Xiao H, Gao F, Zu X (2010) Electronic and magnetic properties of metal-doped BN sheet: a first-principles study. Phys Chem Chem Phys 12:7588–7592

    Article  Google Scholar 

  38. Cheng Y, Zhu Z, Mi W, Guo Z, Schwingenschlogl U (2013) Prediction of two-dimensional diluted magnetic semiconductors: doped monolayer MoS2 systems. Phys Rev B 87:100401

    Article  Google Scholar 

  39. Kresse G, Hafner J (1994) Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys Rev B 49:14251–14269

    Article  Google Scholar 

  40. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186

    Article  Google Scholar 

  41. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868

    Article  Google Scholar 

  42. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979

    Article  Google Scholar 

  43. Monkhorst HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13:5188–5192

    Article  Google Scholar 

Download references

Acknowledgements

This research was supported by the National Natural Science Foundation of China under Grant No. U1304518. The calculations are also supported by the High Performance Computing Center of Henan Normal University.

Author information

Authors and Affiliations

  1. Department of Physics, Henan Normal University, Xinxiang, 453007, China

    Juan Du, Congxin Xia, Yipeng An & Tianxing Wang

  2. School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450052, China

    Yu Jia

Authors
  1. Juan Du
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Congxin Xia
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Yipeng An
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Tianxing Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Yu Jia
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Congxin Xia.

Ethics declarations

Conflict of interest

The authors declare that they have no conflict of interest.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Du, J., Xia, C., An, Y. et al. Tunable electronic structures and magnetism in arsenene nanosheets via transition metal doping. J Mater Sci 51, 9504–9513 (2016). https://doi.org/10.1007/s10853-016-0194-z

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10853-016-0194-z

Keywords

Search

Navigation