Thermoelectric transport in graphyne nanotubes

Journal of Physical Chemistry C

Volumn 117, Issue 38, 2013, Pages 19740-19745

  Wang, Xiao Ming ^a   Lu, Shu Shen ^a  

^a SUN YAT SEN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

DAMPED OSCILLATIONS; DENSITY FUNCTIONALS; NON-EQUILIBRIUM GREEN'S FUNCTION; THERMAL CONDUCTANCE; THERMOELECTRIC FIGURE OF MERIT; THERMOELECTRIC PERFORMANCE; THERMOELECTRIC TRANSPORT; THERMOELECTRIC TRANSPORT PROPERTIES;

HYDROGENATION; SURFACE ROUGHNESS; THERMOELECTRICITY; TRANSPORT PROPERTIES;

NANOTUBES;

EID: 84885062239     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp406536e     Document Type: Article

References (38)

1. Iijima, S. Helical Microtubules of Graphitic Carbon Nature 1991, 354, 56-58
2. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669
3. Dresselhaus, M. S.; Dresselhaus, G.; Charlier, J. C.; Hernandez, E. Electronic, Thermal and Mechanical Properties of Carbon Nanotubes Philos. Trans. R. Soc. London, Ser. A 2004, 362, 2065-2098
4. Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The Electronic Properties of Graphene Rev. Mod. Phys. 2009, 81, 109-162
5. Balandin, A. A. Thermal Properties of Graphene and Nanostructured Carbon Materials Nat. Mater. 2011, 10, 569-581
6. Lee, C.; Wei, X.; Kysar, J. W.; Hone, J. Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene Science 2008, 321, 385-388
7. Sun, D. M.; Liu, C.; Ren, W. C.; Cheng, H. M. A Review of Carbon Nanotube- and Graphene-Based Flexible Thin-Film Transistors Small 2013, 9, 1188-1205
8. De Volder, M. F. L.; Tawfick, S. H.; Baughman, R. H.; Hart, A. J. Carbon Nanotubes: Present and Future Commercial Applications Science 2013, 339, 535-539
9. Schwierz, F. Graphene Transistors Nat. Nanotechnol. 2010, 5, 487-496
10. Geim, A. K.; Novoselov, K. S. The Rise of Graphene Nat. Mater. 2007, 6, 183-191
11. Baughman, R. H.; Eckhardt, H.; Kertesz, M. Structure-Property Predictions for New Planar Forms of Carbon: Layered Phases Containing Sp2 and Sp Atoms J. Chem. Phys. 1987, 87, 6687-6699
12. Li, G.; Li, Y.; Liu, H.; Guo, Y.; Li, Y.; Zhu, D. Architecture of Graphdiyne Nanoscale Films Chem. Commun. 2010, 46, 3256-3258
13. Ivanovskii, A. L. Graphynes and Graphdyines Prog. Solid State Chem. 2013, 41, 1-19
14. Chen, J.; Xi, J.; Wang, D.; Shuai, Z. Carrier Mobility in Graphyne Should Be Even Larger Than That in Graphene: A Theoretical Prediction J. Phys. Chem. Lett. 2013, 4, 1443-1448
15. Wang, X. M.; Mo, D. C.; Lu, S. S. On the Thermoelectric Transport Properties of Graphyne by the First-Principles Method J. Chem. Phys. 2013, 138, 204704-8
16. Zheng, J. J.; Zhao, X.; Zhao, Y. L.; Gao, X. F. Two-Dimensional Carbon Compounds Derived from Graphyne with Chemical Properties Superior to Those of Graphene Sci. Rep. 2013, 3, 1271
17. Coluci, V. R.; Braga, S. F.; Legoas, S. B.; Galvao, D. S.; Baughman, R. H. Families of Carbon Nanotubes: Graphyne-Based Nanotubes Phys. Rev. B 2003, 68, 035430
18. Coluci, V. R.; Braga, S. F.; Legoas, S. B.; Galvao, D. S.; Baughman, R. H. New Families of Carbon Nanotubes Based on Graphyne Motifs Nanotechnology 2004, 15, S142-S149
19. Coluci, V. R.; Galvao, D. S.; Baughman, R. H. Theoretical Investigation of Electromechanical Effects for Graphyne Carbon Nanotubes J. Chem. Phys. 2004, 121, 3228-3237
20. Li, G. X.; Li, Y. L.; Qian, X. M.; Liu, H. B.; Lin, H. W.; Chen, N.; Li, Y. J. Construction of Tubular Molecule Aggregations of Graphdiyne for Highly Efficient Field Emission J. Phys. Chem. C 2011, 115, 2611-2615
21. Tan, X. J.; Liu, H. J.; Wen, Y. W.; Lv, H. Y.; Pan, L.; Shi, J.; Tang, X. F. Thermoelectric Properties of Ultrasmall Single-Wall Carbon Nanotubes J. Phys. Chem. C 2011, 115, 21996-22001
22. Elstner, M.; Porezag, D.; Jungnickel, G.; Elsner, J.; Haugk, M.; Frauenheim, T.; Suhai, S.; Seifert, G. Self-Consistent-Charge Density-Functional Tight-Binding Method for Simulations of Complex Materials Properties Phys. Rev. B 1998, 58, 7260-7268
23. Aradi, B.; Hourahine, B.; Frauenheim, T. DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method J. Phys. Chem. A 2007, 111, 5678-5684
24. Porezag, D.; Frauenheim, T.; Köhler, T.; Seifert, G.; Kaschner, R. Construction of Tight-Binding-Like Potentials on the Basis of Density-Functional Theory: Application to Carbon Phys. Rev. B 1995, 51, 12947-12957
25. Seifert, G.; Porezag, D.; Frauenheim, T. Calculations of Molecules, Clusters, and Solids with a Simplified LCAO-DFT-LDA Scheme Int. J. Quantum Chem. 1996, 58, 185-192
26. Onida, G.; Reining, L.; Rubio, A. Electronic Excitations: Density-Functional Versus Many-Body Green's-Function Approaches Rev. Mod. Phys. 2002, 74, 601-659
27. Luo, G. F.; Qian, X. M.; Liu, H. B.; Qin, R.; Zhou, J.; Li, L. Z.; Gao, Z. X.; Wang, E. G.; Mei, W. N.; Lu, J.; Li, Y. L.; Nagase, S. Quasiparticle Energies and Excitonic Effects of the Two-Dimensional Carbon Allotrope Graphdiyne: Theory and Experiment Phys. Rev. B 2011, 84, 075439
28. Nardelli, M. B. Electronic Transport in Extended Systems: Application to Carbon Nanotubes Phys. Rev. B 1999, 60, 7828-7833
29. Datta, S. Nanoscale Device Modeling: The Green's Function Method Superlattices Microstruct. 2000, 28, 253-278
30. Mingo, N.; Yang, L. Phonon Transport in Nanowires Coated with an Amorphous Material: An Atomistic Green's Function Approach Phys. Rev. B 2003, 68, 245406
31. Wang, J. S.; Wang, J.; Lu, J. T. Quantum Thermal Transport in Nanostructures Eur. Phys. J. B 2008, 62, 381-404
32. Viljas, J. K.; Cuevas, J. C.; Pauly, F.; Hafner, M. Electron-Vibration Interaction in Transport through Atomic Gold Wires Phys. Rev. B 2005, 72, 245415
33. Mingo, N. Anharmonic Phonon Flow through Molecular-Sized Junctions Phys. Rev. B 2006, 74, 125402
34. Sancho, M. P. L.; Sancho, J. M. L.; Rubio, J. Highly Convergent Schemes for the Calculation of Bulk and Surface Green Functions J. Phys. F: Met. Phys. 1985, 15, 851-858
35. Balandin, A. A.; Lazarenkova, O. L. Mechanism for Thermoelectric Figure-of-Merit Enhancement in Regimented Quantum Dot Superlattices Appl. Phys. Lett. 2003, 82, 415-417
36. Vashaee, D.; Zhang, Y.; Shakouri, A.; Zeng, G. H.; Chiu, Y. J. Cross-Plane Seebeck Coefficient in Superlattice Structures in the Miniband Conduction Regime Phys. Rev. B 2006, 74, 195315
37. Mingo, N.; Broido, D. A. Carbon Nanotube Ballistic Thermal Conductance and Its Limits Phys. Rev. Lett. 2005, 95, 096105
38. Zhu, H.; Xu, Y.; Gu, B. L.; Duan, W. Robust Linear Dependence of Thermal Conductance on Radial Strain in Carbon Nanotubes New J. Phys. 2012, 14, 013053