The thermal and electrical properties of the promising semiconductor MXene Hf2CO2

Scientific Reports

Volumn 6, Issue , 2016, Pages

  Zha, Xian Hu ^a   Huang, Qing ^a   He, Jian ^b   He, Heming ^c   Zhai, Junyi ^b   Francisco, Joseph S ^d   Du, Shiyu ^a  

^a NINGBO INSTITUTE OF MATERIALS TECHNOLOGY AND ENGINEERING   (China)

^b INSTITUTE OF GEOLOGY AND GEOPHYSICS   (China)

^c State Nuclear Power Research Institute   (China)

^d PURDUE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84974822827     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep27971     Document Type: Article

References (66)

1. Yu, L. et al. Graphene/MoS2 hybrid technology for large-scale two-dimensional electronics. Nano Lett. 14, 3055-3063 (2014).
2. Qiao, J., Kong, X., Hu, Z.-X., Yang, F., Ji, W. High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus. Nat. Commun. 5, 4475 (2014).
3. Novoselov, K. S. et al. Electric field effect in atomically thin carbon films. Science 306, 666-669 (2004).
4. Balandin, A. A. et al. Superior thermal conductivity of single-layer graphene. Nano Lett. 8, 902-907 (2008).
5. Novoselov, K. S. et al. Two-dimensional atomic crystals. PNAS 102, 10451-10453 (2005).
6. Li, L. et al. Black phosphorus field-effect transistors. Nat. Nano. 9, 372-377 (2014).
7. Fei, R. et al. Enhanced thermoelectric efficiency via orthogonal electrical and thermal conductances in phosphorene. Nano Lett. 14, 6393-6399 (2014).
8. Fei, R., Yang, L. Strain-engineering the anisotropic electrical conductance of few-layer black phosphorus. Nano Lett. 14, 2884-2889 (2014).
9. Mak, K. F., Lee, C., Hone, J., Shan, J., Heinz, T. F. Atomically thin MoS2: A new direct-gap semiconductor. Phys. Rev. Lett. 105, 136805 (2010).
10. van der Zande, A. M. et al. Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide. Nat. Mater. 12, 554-561 (2013).
11. Xu, M., Liang, T., Shi, M., Chen, H. Graphene-like two-dimensional materials. Chem. Rev. 113, 3766-3798 (2013).
12. Partoens, B., Peeters, F. M. From graphene to graphite: Electronic structure around the K point. Phys. Rev. B 74, 075404 (2006).
13. Song, L. et al. Large scale growth and characterization of atomic hexagonal boron nitride layers. Nano Lett. 10, 3209-3215 (2010).
14. Yan, R. et al. Thermal conductivity of monolayer molybdenum disulfide obtained from temperature-dependent raman spectroscopy. Acs Nano 8, 986-993 (2013).
15. Radisavljevic, B., Radenovic, A., Brivio, J., Giacometti, V., Kis, A. Single-layer MoS2 transistors. Nat. Nano 6, 147-150 (2011).
16. Wood, J. D. et al. Effective passivation of exfoliated black phosphorus transistors against ambient degradation. Nano Lett. 14, 6964-6970 (2014).
17. Naguib, M. et al. Two-dimensional nanocrystals produced by exfoliation of Ti3AlC2. Adv. Mater. 23, 4248-4253 (2011).
18. Naguib, M. et al. Two-dimensional transition metal carbides. Acs Nano 6, 1322-1331 (2012).
19. Naguib, M. et al. New two-dimensional niobium and vanadium carbides as promising materials for Li-Ion Batteries. J. Am. Chem. Soc. 135, 15966-15969 (2013).
20. Halim, J. et al. Transparent conductive two-dimensional titanium carbide epitaxial thin films. Chem. Mater. 26, 2374-2381 (2014).
21. Naguib, M., Mochalin, V. N., Barsoum, M. W., Gogotsi, Y. 25th anniversary article: MXenes: a new family of two-dimensional materials. Adv. Mater. 26, 992-1005 (2014).
22. Ghidiu, M. et al. Synthesis and characterization of two-dimensional Nb4C3 (MXene). Chem. Commun. 50, 9517-9520 (2014).
23. Barsoum, M. W., Radovic, M. Elastic and mechanical properties of the MAX phases. Annu. Rev. Mater. Res. 41, 195-227 (2011).
24. Zhou, J. et al. A two-dimensional zirconium carbide by selective etching of Al3C3 from nanolaminated Zr3Al3C5. Angew. Chem. Int. Ed. 128, 5092-5097 (2016).
25. Anasori, B. X. Y., Beidaghi, M., Lu, J., Hosler, B. C., Hultman, L., Kent, P. R. C., Gogotsi, Y., Barsoum, M. W. Two-dimensional, ordered, double transition metals carbides (MXenes). Acs Nano 9, 9507 (2015).
26. Khazaei, M., Arai, M., Sasaki, T., Estili, M., Sakka, Y. The effect of the interlayer element on the exfoliation of layered Mo2AC (A = Al, Si, P, Ga, Ge, As or In) MAX phases into two-dimensional Mo2C nanosheets. Sci.Technol. Adv. Mater. 15, 014208 (2014).
27. Hu, Q. et al. Two-dimensional Sc2C: A reversible and high-capacity hydrogen storage material predicted by first-principles calculations. Int. J. Hydrogen Energ. 39, 10606-10612 (2014).
28. Naguib, M. et al. MXene: a promising transition metal carbide anode for lithium-ion batteries. Electrochem. Commun. 16, 61-64 (2012).
29. Tang, Q., Zhou, Z., Shen, P. Are MXenes promising anode materials for Li ion batteries? Computational studies on electronic properties and Li storage capability of Ti3C2 and Ti3C2X2(X = F, OH) monolayer. J. Am. Chem. Soc. 134, 16909-16916 (2012).
30. Lukatskaya, M. R. et al. Cation intercalation and high volumetric capacitance of two-dimensional titanium carbide. Science 341, 1502-1505 (2013).
31. Ghidiu, M., Lukatskaya, M. R., Zhao, M.-Q., Gogotsi, Y., Barsoum, M. W. Conductive two-dimensional titanium carbide 'clay' with high volumetric capacitance. Nature 516, 78-81 (2014).
32. Peng, Q. et al. Unique lead adsorption behavior of activated hydroxyl group in two-dimensional titanium carbide. J. Am. Chem. Soc. 136, 4113-4116 (2014).
33. Mashtalir, O. et al. Intercalation and delamination of layered carbides and carbonitrides. Nat. Commun. 4, 1716 (2013).
34. Gan, L.-Y., Zhao, Y.-J., Huang, D., Schwingenschlögl, U. First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y= F and OH) all-2D semiconductor/metal contacts. Phys. Rev. B 87, 245307 (2013).
35. Ma, Z. et al. Tunable band structures of heterostructured bilayers with transition-metal dichalcogenide and MXene monolayer. J. Phys. Chem. C 118, 5593-5599 (2014).
36. Zha, X.-H. et al. Promising electron mobility and high thermal conductivity in Sc2CT2(T = F, OH) MXenes. Nanoscale 8, 6110-6117 (2016).
37. Lai, S. et al. Surface group modification and carrier transport properties of layered transition metal carbides (Ti2CTx, T:-OH,-F and-O). Nanoscale 7, 19390-19396 (2015).
38. Xie, Y. et al. Role of surface structure on Li-ion energy storage capacity of two-dimensional transition-metal carbides. J. Am. Chem. Soc. 136, 6385-6394 (2014).
39. 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. 136, 16270-16276 (2014).
40. Gan, L.-Y., Huang, D., Schwingenschlögl, U. Oxygen adsorption and dissociation during the oxidation of monolayer Ti2C. J. Mater. Chem. A 1, 13672 (2013).
41. Zha, X.-H. et al. Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes. EPL (Europhysics Letters) 111, 26007 (2015).
42. Khazaei, M. et al. Novel electronic and magnetic properties of two-dimensional transition metal carbides and nitrides. Adv. Funct. Mater. 23, 2185-2192 (2013).
43. Heyd, J., Peralta, J. E., Scuseria, G. E., Martin, R. L. Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional. J Chem. Phys. 123, 174101 (2005).
44. Mounet, N., Marzari, N. First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, derivatives. Phys. Rev. B 71, 205214 (2005).
45. Lide, D. R. ed. CRC Handbook of chemistry and physics (84th ed.) CRC Press. Boca Raton, (Florida, 2003).
46. 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. 16, 7841 (2014).
47. Synder G. J., Toberer E. S. Complex thermoelectric materials. Nat. Mater. 7, 105 (2008).
48. Eklund, P., Beckers, M., Jansson, U., Hogberg, H., Hultman, L. The Mn+1AXn phases: Materials science and thin-film processing. Thin Solid Films 518, 1851-1878 (2010).
49. Kresse, G., Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169-11186 (1996).
50. Perdew, J. P., Burke, K., Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868 (1996).
51. Heyd, J., Scuseria, G. E., Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207-8215 (2003).
52. Paier, J. et al. Screened hybrid density functionals applied to solids. J. Chem. Phys. 124, 154709 (2006).
53. Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953-17979 (1994).
54. Turney, J. E., Landry, E. S., McGaughey, A. J. H., Amon, C. H. Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations. Phys. Rev. B 79 (2009).
55. Tang, W., Sanville, E., Henkelman, G. A grid-based Bader analysis algorithm without lattice bias. J. Phys.: Condens. Mat. 21, 084204 (2009).
56. Momma, K., Izumi, F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44, 1272-1276 (2011).
57. Togo, A., Oba, F., Tanaka, I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Phys. Rev. B 78, 134106 (2008).
58. Gonze, X., Lee, C. Dynamical matrices, Born effective charges, dielectric permittivity tensors, interatomic force constants from density-functional perturbation theory. Phys. Rev. B 55, 10355-10368 (1997).
59. Klemens, P. G., Pedraza, D. F. Thermal conductivity of graphite in the basal plane. Carbon 32, 735-741 (1994).
60. Klemens, P. G. Theory of thermal conduction in thin ceramic films. Int. J. Thermophys. 22, 265-275 (2001).
61. Andrew, R. C., Mapasha, R. E., Ukpong, A. M., Chetty, N. Mechanical properties of graphene and boronitrene. Phys. Rev. B 85, 125428 (2012).
62. Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comput. Chem. 27, 1787-1799 (2006).
63. Pu, H. H. et al. Anisotropic thermal conductivity of semiconducting graphene monoxide. Appl. Phys. Lett. 102, 223101 (2013).
64. Upadhyay Kahaly, M., Waghmare, U. V. Size dependence of thermal properties of armchair carbon nanotubes: A first-principles study. Appl. Phys. Lett. 91, 023112 (2007).
65. Zha, X.-H., Zhang, R.-Q., Lin, Z. Point defect weakened thermal contraction in monolayer graphene. J Chem. Phys. 141, 064705 (2014).
66. Bruzzone, S., Fiori, G. Ab-initio simulations of deformation potentials and electron mobility in chemically modified graphene and two-dimensional hexagonal boron-nitride. Appl. Phys. Lett. 99, 222108 (2011).