Half-Metallic Ferromagnetism and Surface Functionalization-Induced Metal-Insulator Transition in Graphene-like Two-Dimensional Cr2C Crystals

ACS Applied Materials and Interfaces

Volumn 7, Issue 31, 2015, Pages 17510-17515

  Si, Chen ^a   Zhou, Jian ^a   Sun, Zhimei ^a  

^a BEIHANG UNIVERSITY   (China)

Author keywords

ferromagnetism; functionalization; half metallicity; MXene; spintronics

Indexed keywords

ANTIFERROMAGNETISM; ASTROPHYSICS; CHROMIUM; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; FERROMAGNETIC MATERIALS; FERROMAGNETISM; GRAPHENE; METAL INSULATOR BOUNDARIES; NANOELECTRONICS; NANOMAGNETICS; SEMICONDUCTOR INSULATOR BOUNDARIES; SPINTRONICS;

ANTIFERROMAGNETIC TRANSITION; FUNCTIONALIZATIONS; HALF-METALLIC FERROMAGNETISM; HALF-METALLICITY; HYBRID DENSITY FUNCTIONAL THEORY; MAGNETIC AND ELECTRONIC PROPERTIES; METAL-TO-INSULATOR TRANSITIONS; MXENE;

METAL INSULATOR TRANSITION;

EID: 84939213106     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/acsami.5b05401     Document Type: Article

References (50)

1. Xu, M.; Liang, T.; Shi, M.; Chen, H. Graphene-Like Two-Dimensional Materials Chem. Rev. 2013, 113, 3766-3798 10.1021/cr300263a
2. Si, C.; Liu, Z.; Duan, W.; Liu, F. First-Principles Calculations on the Effect of Doping and Biaxial Tensile Strain on Electron-Phonon Coupling in Graphene Phys. Rev. Lett. 2013, 111, 196802 10.1103/PhysRevLett.111.196802
3. Novoselov, K. S.; Fal'ko, V. I.; Colombo, L.; Gellert, P.; Schwab, M.; Kim, K. A Roadmap for Graphene Nature 2012, 490, 192-200 10.1038/nature11458
4. Wang, Q. H.; Kalantar-Zadeh, K.; Kis, A.; Coleman, J. N.; Strano, M. S. Electronics and Optoelectronics of Two-dimensional Transition Metal Dichalcogenides Nat. Nanotechnol. 2012, 7, 699-712 10.1038/nnano.2012.193
5. Yazyev, O. V. Emergence of Magnetism in Graphene Materials and Nanostructures Rep. Prog. Phys. 2010, 73, 056501 10.1088/0034-4885/73/5/056501
6. Zhang, Z.; Zou, X.; Crespi, V. H.; Yakobson, B. I. Intrinsic Magnetism of Grain Boundaries in Two-Dimensional Metal Dichalcogenides ACS Nano 2013, 7, 10475-10481 10.1021/nn4052887
7. 2 Monolayers (X = S, Se) and Their Strain-Induced Tunable Magnetic Properties ACS Nano 2012, 6, 1695-1701 10.1021/nn204667z
8. Du, A.; Sanvito, S.; Smith, S. C. First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride Phys. Rev. Lett. 2012, 108, 197207 10.1103/PhysRevLett.108.197207
9. Sevinçli, H.; Topsakal, M.; Durgun, E.; Ciraci, S. Electronic and Magnetic Properties of 3d Transition-Metal Atom Adsorbed Graphene and Graphene Nanoribbons Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 195434 10.1103/PhysRevB.77.195434
10. Sui, X.; Si, C.; Shao, B.; Zou, X.; Wu, J.; Gu, B. L.; Duan, W. Tunable Magnetism in Transition Metal Decorated Phosphorene J. Phys. Chem. C 2015, 119, 10059-10063 10.1021/jp5129468
11. Li, Y.; Chen, X.; Zhou, G.; Duan, W.; Kim, Y.; Kim, M.; Ihm, J. Trends in Charge Transfer and Spin Alignment of Metallocene on Graphene Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 83, 195443 10.1103/PhysRevB.83.195443
12. Son, Y.-W.; Cohen, M. L.; Louie, S. G. Half-metallic Graphene Nanoribbons Nature 2006, 444, 347-349 10.1038/nature05180
13. 2 Nanoribbons: High Stability and Unusual Electronic and Magnetic Properties J. Am. Chem. Soc. 2008, 130, 16739-16744 10.1021/ja805545x
14. Yu, D.; Lupton, E. M.; Gao, H.; Zhang, C.; Liu, F. A Unified Geometric Rule for Designing Nanomagnetism in Graphene Nano Res. 2008, 1, 497-501 10.1007/s12274-008-8053-0
15. Subrahmanyam, K.; Manna, A. K.; Pati, S. K.; Rao, C. A Study of Graphene Decorated with Metal Nanoparticles Chem. Phys. Lett. 2010, 497, 70-75 10.1016/j.cplett.2010.07.091
16. Banhart, F.; Kotakoski, J.; Krasheninnikov, A. V. Structural Defects in Graphene ACS Nano 2011, 5, 26-41 10.1021/nn102598m
17. Han, M. Y.; Özyilmaz, B.; Zhang, Y.; Kim, P. Energy Band-Gap Engineering of Graphene Nanoribbons Phys. Rev. Lett. 2007, 98, 206805 10.1103/PhysRevLett.98.206805
18. Lebegue, S.; Klintenberg, M.; Eriksson, O.; Katsnelson, M. Accurate Electronic Band Gap of Pure and Functionalized Graphane from GW Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 79, 245117 10.1103/PhysRevB.79.245117
19. 2 Nano Res. 2012, 5, 43-48 10.1007/s12274-011-0183-0
20. Zhang, Y.; Tang, T.-T.; Girit, C.; Hao, Z.; Martin, M. C.; Zettl, A.; Crommie, M. F.; Shen, Y. R.; Wang, F. Direct Observation of a Widely Tunable Bandgap in Bilayer Graphene Nature 2009, 459, 820-823 10.1038/nature08105
21. Naguib, M.; Mochalin, V. N.; Barsoum, M. W.; Gogotsi, Y. Two-Dimensional Materials: 25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials Adv. Mater. 2014, 26, 992-1005 10.1002/adma.201304138
22. 2AlC (M = Ti, V, and Cr) Appl. Phys. Lett. 2003, 83, 899-901 10.1063/1.1599038
23. Guo, Z.; Zhu, L.; Zhou, J.; Sun, Z. Microscopic Origin of MXenes Derived from Layered MAX Phases RSC Adv. 2015, 5, 25403-25408 10.1039/C4RA17304J
24. 2 (X = F, OH) Monolayer J. Am. Chem. Soc. 2012, 134, 16909-16916 10.1021/ja308463r
25. Ghidiu, M.; Lukatskaya, M. R.; Zhao, M.-Q.; Gogotsi, Y.; Barsoum, M. W. Conductive Two-Dimensional Titanium Carbide 'Clay' with High Volumetric Capacitance Nature 2014, 516, 78-81 10.1038/nature13970
26. Xie, Y.; Naguib, M.; Mochalin, V. N.; Barsoum, M. W.; Gogotsi, Y.; Yu, X.; Nam, K.-W.; Yang, X.-Q.; Kolesnikov, A. I.; Kent, P. R. Role of Surface Structure on Li-Ion Energy Storage Capacity of Two-Dimensional Transition-Metal Carbides J. Am. Chem. Soc. 2014, 136, 6385-6394 10.1021/ja501520b
27. Khazaei, M.; Arai, M.; Sasaki, T.; Estili, M.; Sakka, Y. Two-dimensional Molybdenum Carbides: Potential Thermoelectric Materials of the MXene Family Phys. Chem. Chem. Phys. 2014, 16, 7841-7849 10.1039/c4cp00467a
28. n (n = 1,2 and 3) and Their Functionalized MXenes Predicted by Density Functional Theories Phys. Chem. Chem. Phys. 2015, 17, 15348-15354 10.1039/C5CP00775E
29. Peng, Q.; Guo, J.; Zhang, Q.; Xiang, J.; Liu, B.; Zhou, A.; Liu, R.; Tian, Y. Unique Lead Adsorption Behavior of Activated Hydroxyl Group in Two-Dimensional Titanium Carbide J. Am. Chem. Soc. 2014, 136, 4113-4116 10.1021/ja500506k
30. Ling, Z.; Ren, C. E.; Zhao, M.-Q.; Yang, J.; Giammarco, J. M.; Qiu, J.; Barsoum, M. W.; Gogotsi, Y. Flexible and Conductive MXene Films and Nanocomposites with High Capacitance Proc. Natl. Acad. Sci. U. S. A. 2014, 111, 16676-16681 10.1073/pnas.1414215111
31. Lukatskaya, M. R.; Mashtalir, O.; Ren, C. E.; Dall'Agnese, Y.; Rozier, P.; Taberna, P. L.; Naguib, M.; Simon, P.; Barsoum, M. W.; Gogotsi, Y. Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide Science 2013, 341, 1502-1505 10.1126/science.1241488
32. Eames, C.; Islam, M. S. Ion Intercalation into Two-Dimensional Transition-Metal Carbides: Global Screening for New High-Capacity Battery Materials J. Am. Chem. Soc. 2014, 136, 16270-16276 10.1021/ja508154e
33. 2 (X = F, OH) Monolayer as a Promising Anode Material for Li Ion Batteries from First-Principles Calculations J. Phys. Chem. C 2014, 118, 24274-24281 10.1021/jp507336x
34. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50 10.1016/0927-0256(96)00008-0
35. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Hybrid Functionals Based on a Screened Coulomb Potential J. Chem. Phys. 2003, 118, 8207-8215 10.1063/1.1564060
36. Zheng, F.; Zhou, G.; Liu, Z.; Wu, J.; Duan, W.; Gu, B.-L.; Zhang, S. Half Metallicity along the Edge of Zigzag Boron Nitride nanoribbons Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 205415 10.1103/PhysRevB.78.205415
37. Wu, M.; Wu, X.; Gao, Y.; Zeng, X. C. Materials Design of Half-Metallic Graphene and Graphene Nanoribbons Appl. Phys. Lett. 2009, 94, 223111 10.1063/1.3143611
38. Du, A.; Chen, Y.; Zhu, Z.; Amal, R.; Lu, G. Q.; Smith, S. C. Dots versus Antidots: Computational Exploration of Structure, Magnetism, and Half-Metallicity in Boron-Nitride Nanostructures J. Am. Chem. Soc. 2009, 131, 17354-17359 10.1021/ja9071942
39. Dutta, S.; Manna, A. K.; Pati, S. K. Intrinsic Half-Metallicity in Modified Graphene Nanoribbons Phys. Rev. Lett. 2009, 102, 096601 10.1103/PhysRevLett.102.096601
40. Huang, B.; Si, C.; Lee, H.; Zhao, L.; Wu, J.; Gu, B.-L.; Duan, W. Intrinsic Half-Metallic BN-C Nanotubes Appl. Phys. Lett. 2010, 97, 043115 10.1063/1.3474620
41. 2 Monolayer: A Promising Two-Dimensional Robust Half-Metallic Ferromagnet ACS Appl. Mater. Interfaces 2014, 6, 16835-16840 10.1021/am504216k
42. 3 Exfoliated Nanosheet with Carrier Doping J. Am. Chem. Soc. 2014, 136, 11065-11069 10.1021/ja505097m
43. Khazaei, M.; Arai, M.; Sasaki, T.; Chung, C. Y.; Venkataramanan, N. S.; Estili, M.; Sakka, Y.; Kawazoe, Y. Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides Adv. Funct. Mater. 2013, 23, 2185-2192 10.1002/adfm.201202502
44. Capellmann, H. Theory of Itinerant Ferromagnetism in the 3-d Transition Metals Z. Phys. B: Condens. Matter Quanta 1979, 34, 29-35 10.1007/BF01362776
45. Si, C.; Liu, J.; Xu, Y.; Wu, J.; Gu, B.-L.; Duan, W. Functionalized Germanene as a Prototype of Large-Gap Two-Dimensional Topological Insulators Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 115429 10.1103/PhysRevB.89.115429
46. 2: A New Direct-Gap Semiconductor Phys. Rev. Lett. 2010, 105, 136805 10.1103/PhysRevLett.105.136805
47. Liang, L.; Wang, J.; Lin, W.; Sumpter, B. G.; Meunier, V.; Pan, M. Electronic Bandgap and Edge Reconstruction in Phosphorene Materials Nano Lett. 2014, 14, 6400-6406 10.1021/nl502892t
48. Watanabe, K.; Taniguchi, T.; Kanda, H. Direct-Bandgap Properties and Evidence for Ultraviolet Lasing of Hexagonal Boron Nitride Single Crystal Nat. Mater. 2004, 3, 404-409 10.1038/nmat1134
49. n (X= C, N) Monolayers Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 235441 10.1103/PhysRevB.87.235441
50. 2 by the Strain Effect ACS Appl. Mater. Interfaces 2014, 6, 14724-14728 10.1021/am504233d