Dilute Magnetic Semiconductor and Half-Metal Behaviors in 3d Transition-Metal Doped Black and Blue Phosphorenes: A First-Principles Study

Nanoscale Research Letters

Volumn 11, Issue 1, 2016, Pages 1-9

  Yu, Weiyang ^a,b   Zhu, Zhili ^a   Niu, Chun Yao ^a   Li, Chong ^a   Cho, Jun Hyung ^a,c   Jia, Yu ^a  

^a ZHENGZHOU UNIVERSITY   (China)

^b HENAN POLYTECHNIC UNIVERSITY   (China)

^c Hanyang University   (South Korea)

Author keywords

Dilute magnetic semiconductor; Half metal; Phosphorene; Transition metal doping

Indexed keywords

CALCULATIONS; ELECTRONIC STATES; IMPURITIES; MAGNETIC PROPERTIES; MAGNETIC SEMICONDUCTORS; MAGNETISM; MANGANESE; METALS; NICKEL; SEMICONDUCTING ANTIMONY; SEMICONDUCTOR DEVICES; SEMICONDUCTOR DOPING; SUBSTITUTION REACTIONS; TRANSITION METALS;

DILUTE MAGNETIC SEMICONDUCTORS; FIRST-PRINCIPLES DENSITY FUNCTIONAL CALCULATIONS; FIRST-PRINCIPLES STUDY; HALF METALS; NONMAGNETIC PROPERTIES; PHOSPHORENE; SUBSTITUTIONAL IMPURITIES; TRANSITION METAL DOPING;

SCANDIUM;

EID: 84957977374     PISSN: 19317573     EISSN: 1556276X     Source Type: Journal    
DOI: 10.1186/s11671-016-1296-x     Document Type: Article

References (40)

1. Geim AK, Grigorieva IV (2013) Van der Waals heterostructures. Nature 499: 419.
2. Vogt P, Padova PD, Quaresima C, Avila J, Frantzeskakis E, Asensio MC, Resta A, Ealet B, Lay GL (2012) Silicene: compelling experimental evidence for graphenelike two-dimensional silicon. Phy Rev Lett 108: 155501.
3. Bianco E, Butler S, Jiang S, Restrepo OD, Windl W, Goldberger E (2013) Stability and exfoliation of germanane: a germanium graphane analogue. ACS Nano 7: 4414.
4. Butler SZ, Hollen SM, Cao L, Cui Y, Gupta JA, et al (2013) Progress, challenges, and opportunities in two-dimensional materials beyond graphene. ACS Nano 7: 2898.
5. Zhang S, Li C, Li SF, Sun Q, Guo ZX, Jia Y (2014) Intrinsic spin dependent and ferromagnetic stability on edge saturated zigzag graphene-like carbon-nitride nanoribbons. Appl Phys Lett 104: 172111.
6. Reich ES (2014) Phosphorene excites materials scientists. Nature 506: 19.
7. Zhu ZL, Li C, Yu WY, Chang DH, Sun Q, Jia Y (2014) Magnetism of zigzag edge phosphorene nanoribbons. Appl Phys Lett 105: 113105.
8. Tran V, Soklaski R, Liang YF, Yang L (2014) Layercontrolled band gap and anisotropic excitons in few-layer black phosphorus. Phys Rev B Phys 89: 235319.
9. Fei RX, Yang L (2014) Strain-engineering the anisotropic electrical conductance of few-layer black phosphorus. Nano Lett 14: 2884.
10. Fei RX, Yang L (2014) Lattice vibrational modes and Raman scattering spectra of strained phosphorene. Appl Phys Lett 105: 083120.
11. Tranm V, Yang L (2014) Unusual scaling laws of the band gap and optical absorption of phosphorene nanoribbons. Phys Rev B 89: 245407.
12. Zhu ZL, Yu WY, Ren XY, Sun Q, Jia Y (2015) Grain boundary in phosphorene and its unique roles on C and O doping. Europ Lett 109: 47003.
13. Yu WY, Zhu ZL, Niu CY, Li C, Cho JH, Jia Y (2015) Anomalous doping effect in black phosphorene using first-principles calculations. Phys Chem Chem Phys 17: 16351.
14. Li L, Yu Y, Ye GJ, Ge Q, Ou X, Wu H, Feng D, Chen XH, Zhang YB (2014) Black phosphorus fieled-effect transistors. Nat Nanotech 9: 372.
15. Zhu Z, Tomanek D (2014) Semiconducting layered blue phosphorus: a computational study. Phys Rev Lett 112: 176802.
16. Buscema M, Groenendijk DJ, Blanter SI, Steele GA, Van der Zant HSJ, Gomez AC (2014) Fast and broadband photoresponse of few-layer black phosphorus field-effect transistors. Nano Lett 14: 3347.
17. Cai YQ, Ke QQ, Zhang G, Zhang YW (2015) Energetics, charge transfer, and magnetism of small molecules physisorbed on phosphorene. J Phys Chem C 119: 3102.
18. Kulish VV, Malyi OI, Perssonc C, Wu P (2015) Adsorption of metal adatoms on single-layer phosphorene. Phys Chem Chem Phys 17: 992.
19. Kulish VV, Malyi OI, Persson C, Wu P (2015) Phosphorene as an anode material for Na-ion batteries: a first-principles study. Phys Chem Chem Phys 17: 13921.
20. Boukhvalov DW, Rudenko AN, Prishchenko DA, Mazurenko VG, Katsnelson MI (2015) Chemical modifications and stability of phosphorene with impurities: a first principles study. Phys Chem Chem Phys 17: 15209.
21. Qin GZ, Yan QB, Qin ZZ, Yue SY, Hu M, Su G (2015) Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles. Phys Chem Chem Phys 17: 4854.
22. Liu X, Wen YW, Chen ZZ, Shan B, Chen R (2015) A first-principles study of sodium adsorption and diffusion on phosphorene. Phys Chem Chem Phys 17: 16398.
23. Zheng HL, Zhang JM, Yang BS, Du XB, Yan Y (2015) A first-principles study on the magnetic properties of nonmetal atom doped phosphorene monolayers. Phys Chem Chem Phys 17: 16341.
24. Zhu ZL, Chen WG, Sun Q, Jia Y (2014) Half-metal behaviour mediated by self-doping of topological line defect combining with adsorption of 3d transition-metal atomic chains in graphene. J Phys D 47: 055303.
25. 2 nanosheets. RSC Adv 5: 24306.
26. 2 transistors. Nat Nanotechnol 7: 699.
27. Hu T, Hong JS (2015) First-principles ptudy of metal adatom adsorption on black phosphorene. J Phys Chem C 119: 8199.
28. Khan I, Hong JS (2015) Manipulation of magnetic state in phosphorene layer by non-magnetic impurity doping. New J Phys 17: 023056.
29. Hashmi A, Hong J (2015) Transition metal doped phosphorene: first-principles study. J Phys Chem C 119: 9198.
30. Sui XL, Si C, Shao B, Zou XL, Wu J, Gu BL, Duan WH (2015) Tunable magnetism in transition-metal-decorated phosphorene. J Phys Chem C 119: 10059.
31. Seixas L, Carvalho A, Castro Neto AH (2015) Atomically thin dilute magnetism in Co-doped phosphorene. Phys Rev B 91: 155138.
32. Kresse G, Furthmller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6: 15.
33. Blochl PE (1994) Projector augmented-wave method. Phys Rev B 50: 17953.
34. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77: 3865.
35. Monkhosrt HJ, Pack JD (1976) Special points for Brillouin-zone integrations. Phys Rev B 13: 5188.
36. Qiao JS, Kong XH, Hu ZX, Yang F, Ji W (2014) High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus. Nat Comm 5: 4475.
37. Ribeiro SJ, Almeida RM, Cancado LG, Dresselhaus MS, Jorio A (2015) Group theory for structural analysis and lattice vibrations in phosphorene systems. Phys Rev B 91: 205421.
38. 2TGe (T = Sc, Ti, V, Cr, Mn, Fe): LSDA + U method. J Korean Phys Soc 62: 1652.
39. 3 (M = Ti, V, Cr, Mn, Fe, Co, Ni) calculated at both GGA and GGA + U levels. Comput Mater Sci 50: 1088.
40. 3 (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni). Phys Rev B 51: 16575.