SnO2 nanoribbons as NO2 sensors: Insights from first principles calculations

Nano Letters

Volumn 3, Issue 8, 2003, Pages 1025-1028

  Maiti, Amitesh ^a   Rodriguez, José A ^b   Law, Matthew ^c   Kung, Paul ^a   McKinney, Juan R ^c   Yang, Peidong ^c  

^a ACCELRYS INC   (United States)

^b BROOKHAVEN NATIONAL LABORATORY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NITROGEN DIOXIDE; TIN DERIVATIVE;

ABSORPTION SPECTROSCOPY; ADSORPTION; ARTICLE; BINDING AFFINITY; CALCULATION; CHEMICAL BOND; DENSITY; ELECTRIC CONDUCTIVITY; ELECTRON TRANSPORT; ENERGY; NANOPARTICLE; ROENTGEN SPECTROSCOPY; ROOM TEMPERATURE; SENSOR; SURFACE PROPERTY;

EID: 0142043379     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl034235v     Document Type: Article

References (34)

1. Dai, Z. R.; Pan, Z. W.; Wang, Z. L. Solid State Commun. 2001, 118, 351.
2. Huang, M.; Wu, Y.; Feick, H.; Tran, N.; Weber, E.; Yang, P. Adv. Mater. 2001, 13, 113.
3. Huang, M.; Mao, S.; Feick, H.; Yan, H.; Wu, Y.; Kind, H.; Weber, E.; Russo, R.; Yang, P. Science 2001, 292, 1897.
4. Cui, Y.; Wei, Q.; Park, H.; Lieber, C. M. Science 2001, 293, 1289.
5. Comini, E.; Faglia, G.; Sberveglieri, G.; Pan, Z.; Wang, Z. L. Appl. Phys. Lett. 2002, 81, 1869.
6. Favier, F.; Walter, E. C.; Zach, M. P.; Banter, T.; Penner, R. M. Science 2001, 293, 2227.
7. Law, M.; Kind, H.; Kim, F.; Messer, B.; Yang, P. Angew. Chem., Int. Ed. 2002, 41, 2405.
8. Founstadt, C. G.; Rediker, R. H. J. Appl. Phys. 1971, 42, 2911.
9. 3 can be found at http://www.accelrys. com/mstudio/DMol3.html.
10. Delley, B. J. Chem. Phys. 1990, 92, 508. Delley, B. J. Phys. Chem. 1996, 106, 6107. Delley, B. Int. J. Quantum Chem. 1998, 69, 423. Delley, B. J. Chem. Phys. 2000, 113, 7756.
11. Delley, B. J. Chem. Phys. 1990, 92, 508. Delley, B. J. Phys. Chem. 1996, 106, 6107. Delley, B. Int. J. Quantum Chem. 1998, 69, 423. Delley, B. J. Chem. Phys. 2000, 113, 7756.
12. Delley, B. J. Chem. Phys. 1990, 92, 508. Delley, B. J. Phys. Chem. 1996, 106, 6107. Delley, B. Int. J. Quantum Chem. 1998, 69, 423. Delley, B. J. Chem. Phys. 2000, 113, 7756.
13. Delley, B. J. Chem. Phys. 1990, 92, 508. Delley, B. J. Phys. Chem. 1996, 106, 6107. Delley, B. Int. J. Quantum Chem. 1998, 69, 423. Delley, B. J. Chem. Phys. 2000, 113, 7756.
14. 3, which contains scalar relativistic corrections. The changes in all of the computed adsorption energies were small, less than 0.5 kcal/mol.
15. Delley, B. Phys. Rev. B 2002, 66, 155125.
16. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
17. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
18. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Dover: New York, 1996; p 151.
19. 2] in Table 1).
20. 8 are assumed to be in the bulk of the oxide. However, the effect of surface O vacancies can be substantial and are considered later in the text.
21. 3-computed binding energies to be within 0.5 kcal/mol with the parameter settings used in this work. Therefore, weak binding energies, or small differences between binding energies, should be treated with some error bars in mind. However, such an error bar is not expected to change any of our main conclusions.
22. Maiti, A.; Sierka, M.; Andzelm, J.; Golab, J.; Sauer, J. J. Phys. Chem A 2000, 104, 10932.
23. 2,Sn,O) are not very stable and do not involve large charge transfers.
24. 2 on the surface.
25. 15
26. 2,vac (Figure 2) with a weak binding energy of 1.8 kcal/mol.
27. 3] species.
28. For periodic surfaces, this corresponds to the top of the valence band.
29. The LUMOs (lowest unoccupied molecular orbitals or bottom of the conduction band) of all four systems are several electronvolts higher and are not considered in this discussion.
30. Rodriguez, J. A.; Jirsak, T.; Sambasiban, S.; Fischer, D.; Maiti, A. J. Chem. Phys. 2000. 112, 9929.
31. Rodriguez, J. A.; Jirsak, T.; Liu, G.; Hrbek, J.; Dvorak, J.; Maiti, A. J. Am. Chem. Soc. 2001, 123, 3597.
32. 2 at 300 K for 10 min in a reaction cell before recording the XANES data.
33. Kind, H.; Yan, H.; Law, M.; Messer, B.; Yang, P. Adv. Mater. 2002, 14, 158.
34. 2-sensing quality of the nanoribbon. This could also lead to signal drift in the practical use of such sensing elements.