Electronic structure and thermoelectric properties of ZnO single-walled nanotubes and nanowires

Journal of Physical Chemistry C

Volumn 117, Issue 41, 2013, Pages 21037-21042

  Wang, Chao ^a   Wang, Yuanxu ^a   Zhang, Guangbiao ^a   Peng, Chengxiao ^a  

^a HENAN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; BOLTZMANN TRANSPORT THEORY; ROOM TEMPERATURE; SINGLE WALLED NANOTUBE (SWNTS); SINGLE-WALLED NANOTUBE; SIZE DEPENDENCE; THERMOELECTRIC PROPERTIES; ZNO NANOWIRES;

CALCULATIONS; CARRIER CONCENTRATION; ELECTRONIC STRUCTURE; NANOTUBES; NANOWIRES; OPTIMIZATION; STATISTICAL MECHANICS; THERMOELECTRIC EQUIPMENT;

ZINC OXIDE;

EID: 84886035512     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp403827n     Document Type: Article

References (49)

1. Majumdar, A. Thermoelectricity in Semiconductor Nanostructures Science 2004, 303, 777-778
2. Hicks, L. D.; Dresselhaus, M. S. Thermoelectric Figure of Merit of a One-Dimensional Conductor Phys. Rev. B 1993, 47, 16631-16634
3. Hochbaum, A. I.; Chen, R.; Delgado, R. D.; Liang, W.; Garnett, E. C.; Najarian, M.; Majumdar, A.; Yang, P. Enhanced Thermoelectric Performance of Rough Silicon Nanowires Nature 2008, 451, 163-167
4. Boukai, A. I.; Bunimovich, Y.; Tahir-Kheli, J.; Yu, J.-K.; Goddard, W. A., III; Heath, J. R. Silicon Nanowires as Efficient Thermoelectric Materials Nature 2008, 451, 168-171
5. Thompson, R. S.; Li, D.; Witte, C. M.; Lu, J. G. Weak Localization and Electron-Electron Interactions in Indium-Doped ZnO Nanowires Nano Lett. 2009, 9, 3991-3995
6. Zhou, M.; Zhu, H.; Jiao, Y.; Rao, Y.; Hark, S.; Liu, Y.; Peng, L.; Li, Q. Optical and Electrical Properties of Ga-Doped ZnO Nanowire Arrays on Conducting Substrates J. Phys. Chem. C 2009, 113, 8945-8947
7. Yang, Y.; Qi, J.; Liao, Q.; Zhang, Y.; Tang, L.; Qin, Z. Synthesis and Characterization of Sb-Doped ZnO Nanobelts with Single-Side Zigzag Boundaries J. Phys. Chem. C 2008, 112, 17916-17919
8. x)O J. Appl. Phys. 1996, 79, 1816-1818
9. 2+ Impurities Phys. Rev. B 1972, 6, 3791-3800
10. Shi, L.; Chen, J.; Zhang, G.; Li, B. Thermoelectric Figure of Merit in Ga-Doped [0001] ZnO Nanowires Phys. Lett. A 2012, 376, 978-981
11. Jood, P.; Mehta, R. J.; Zhang, Y.; Peleckis, G.; Wang, X.; Siegel, R. W.; Borca-Tasciuc, T.; Dou, S. X.; Ramanath, G. Al-Doped Zinc Oxide Nanocomposites with Enhanced Thermoelectric Properties Nano Lett. 2011, 11, 4337-4342
12. Chaoren, L.; Jingbo, L. Thermoelectric Properties of ZnO Nanowires: A First Principle Research Phys. Lett. A 2011, 375, 2878-2881
13. Ong, K. P.; Singh, D. J.; Wu, P. Analysis of the Thermoelectric Properties of N-Type ZnO Phys. Rev. B 2011, 83, 115110
14. Demchenko, D. O.; Heinz, P. D.; Lee, B. Determining Factors of Thermoelectric Properties of Semiconductor Nanowires Nanoscale Res. Lett. 2011, 6, 1-6
15. Yang, Y.; Pradel, K. C.; Jing, Q.; Wu, J. M.; Zhang, F.; Zhou, Y.; Zhang, Y.; Wang, Z. L. Thermoelectric Nanogenerators Based on Single Sb-Doped ZnO Micro/Nanobelts ACS Nano 2012, 6, 6984-6989
16. Bechelany, M.; Amin, A.; Brioude, A.; Cornu, D.; Miele, P. ZnO Nanotubes by Template-Assisted Sol-Gel Route J. Nanopart. Res. 2012, 14, 1-7
17. 4 Shell CrystEngComm 2012, 14, 1205-1209
18. Tu, Z. C.; Hu, X. Elasticity and Piezoelectricity of Zinc Oxide Crystals, Single Layers, and Possible Single-Walled Nanotubes Phys. Rev. B 2006, 74, 035434
19. Shen, X.; Allen, P. B.; Muckerman, J. T.; Davenport, J. W.; Zheng, J.-C. Wire versus Tube: Stability of Small One-Dimensional ZnO Nanostructures Nano Lett. 2007, 7, 2267-2271
20. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
21. Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
22. Duan, Y.; Qin, L.; Shi, L.; Tang, G.; Shi, H. Anomalous Structural Transformation, Spontaneous Polarization, Piezoelectric Response, and Band Structure of Semiconductor Aluminum Nitride Under Hydrostatic Pressure J. Appl. Phys. 2011, 110, 103712
23. 3 Superlattices Phys. Rev. B 2012, 85, 054108
24. He, G.-M. First-Principles Study of the Structure of Methanethiolate on Ag(111) Phys. Rev. B 2006, 74, 245421
25. Fang, D.; Rosa, A.; Zhang, R.; Frauenheim, T. Theoretical Exploration of the Structural, Electronic, and Magnetic Properties of ZnO Nanotubes with Vacancies, Antisites, and Nitrogen Substitutional Defects J. Phys. Chem. C 2010, 114, 5760-5766
26. Jia, J.; Shi, D.; Zhao, J.; Wang, B. Metallization of Zno Nanowires from Partial Hydrogen Adsorption Nanotechnology 2007, 18, 455708
27. Madsen, G. K. H.; Singh, D. J.; BoltzTrap, A. Code for Calculating Band-Structure Dependent Quantities Comput. Phys. Commun. 2006, 175, 67-71
28. Ong, K. P.; Singh, D. J.; Wu, P. Analysis of the Thermoelectric Properties of N-type ZnO Phys. Rev. B 2011, 83, 115110
29. 2 Materials Phys. Rev. B 2009, 80, 075117
30. Scheidemantel, T.; Ambrosch-Draxl, C.; Thonhauser, T.; Badding, J.; Sofo, J. Transport Coefficients from First-Principles Calculations Phys. Rev. B 2003, 68, 125210
31. Bejenari, I.; Kantser, V. Thermoelectric Properties of Bismuth Telluride Nanowires in the Constant Relaxation-Time Approximation Phys. Rev. B 2008, 78, 115322
32. Yu, J.-K.; Mitrovic, S.; Tham, D.; Varghese, J.; Heath, J. R. Reduction of Thermal Conductivity in Phononic Nanomesh Structures Nat. Nanotechnol. 2010, 5, 718-721
33. Baxter, J. B.; Schmuttenmaer, C. A. Conductivity of ZnO Nanowires, Nanoparticles, and Thin Films Using Time-Resolved Terahertz Spectroscopy J. Phys. Chem. B 2006, 110, 25229-25239
34. Vo, T. T.; Williamson, A. J.; Lordi, V.; Galli, G. Atomistic Design of Thermoelectric Properties of Silicon Nanowires Nano Lett. 2008, 8, 1111-1114
35. Xu, H.; Fan, W.; Fang, D.; Rosa, A. L.; Frauenheim, T.; Zhang, R. Q. First-Principles Calculations of Atomic and Electronic Properties of ZnO Nanostructures Phys. Status Solidi B 2010, 247, 2581-2593
36. Elizondo, S. L.; Mintmire, J. W. First-principles Study of the Optical Properties Of ZnO Single-Wall Nanotubes J. Phys. Chem. C 2007, 111, 17821-17826
37. Qian, Z.; Hou, S.; Zhang, J.; Li, R.; Shen, Z.; Zhao, X.; Xue, Z. Stability and Electronic Structure of Single-Walled InN Nanotubes Physica E 2005, 30, 81-85
38. Mang, A.; Reimann, K.; Rübenacke, S. Band Gaps, Crystal-Field Splitting, Spin-Orbit Coupling, and Exciton Binding Energies in ZnO Under Hydrostatic Pressure Solid State Commun. 1995, 94, 251-254
39. Oshikiri, M.; Imanaka, Y.; Aryasetiawan, F.; Kido, G. Comparison of the Electron Effective Mass of the N-type ZnO in the Wurtzite Structure Measured by Cyclotron Resonance and Calculated from First Principle Theory Physica B 2001, 298, 472-476
40. Hümmer, K. Interband Magnetoreflection of ZnO Phys. Status Solidi B 1973, 56, 249-260
41. Xu, Y.-N.; Ching, W. Electronic, Optical, and Structural Properties of Some Wurtzite Crystals Phys. Rev. B 1993, 48, 4335-4351
42. Xu, Y.; Goto, M.; Kato, R.; Tanaka, Y.; Kagawa, Y. Thermal Conductivity of ZnO Thin Film Produced by Reactive Sputtering J. Appl. Phys. 2012, 111, 084320
43. Pei, Y.; LaLonde, A. D.; Wang, H.; Snyder, G. J. Low Effective Mass Leading to High Thermoelectric Performance Energy Environ. Sci. 2012, 5, 7963-7969
44. Yan, J.-A.; Yang, L.; Chou, M. Y. Size and Orientation Dependence in the Electronic Properties of Silicon Nanowires Phys. Rev. B 2007, 76, 115319
45. Baskoutas, S.; Bester, G. Conventional Optics from Unconventional Electronics in ZnO Quantum Dots J. Phys. Chem. C 2010, 114, 9301-9307
46. Wolf, M.; Martin, J. Low Temperature Thermal Conductivity of Zinc Oxide Phys. Status Solidi A 1973, 17, 215-220
47. Xie, J.; Frachioni, A.; Williams, D. S.; White, B. E. Thermal Conductivity of a ZnO Nanowire/Silica Aerogel Nanocomposite Appl. Phys. Lett. 2013, 102, 193101
48. Alvarez-Quintana, J.; Martinez, E.; Perez-Tijerina, E.; Perez-Garcia, S. A.; Rodriguez-Viejo, J. Temperature Dependent Thermal Conductivity of Polycrystalline ZnO Films J. Appl. Phys. 2010, 107, 063713
49. Tsubota, T.; Ohtaki, M.; Eguchi, K.; Arai, H. Thermoelectric Properties of Al-Doped ZnO as a Promising Oxide Material for High-temperature Thermoelectric Conversion J. Mater. Chem. 1997, 7, 85-90