First-principles study of the structural stability and electronic properties of ZnS nanowires

Journal of Physical Chemistry C

Volumn 112, Issue 51, 2008, Pages 20291-20294

  Xu, Hu ^a,b   Li, Yu ^a   Rosa, A L ^c   Frauenheim, Th ^c   Zhang, R Q ^a,d  

^a TECHNICAL INSTITUTE OF PHYSICS AND CHEMISTRY   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c UNIVERSITY OF BREMEN   (Germany)

^d CITY UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRIC WIRE; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDROGEN; MOLECULAR MODELING; MOLECULAR ORBITALS; NANOWIRES; PASSIVATION; STABILITY;

ATOMIC RELAXATIONS; BAND GAPS; DENSITY FUNCTIONAL; FIRST-PRINCIPLES STUDIES; FORMATION ENERGIES; GENERALIZED GRADIENT APPROXIMATIONS; HEXAGONAL CROSS-SECTIONS; HIGHEST OCCUPIED MOLECULAR ORBITALS; HYDROGEN PASSIVATIONS; LOWEST UN-OCCUPIED MOLECULAR ORBITALS; STRUCTURAL STABILITIES;

ZINC SULFIDE;

EID: 61349181923     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp807718j     Document Type: Article

References (25)

1. Iijima, S. Nature 1991, 354, 56.
2. Ding, Y.; Wang, Z. L.; Sun, T. J.; Qiu, J. S. Appl. Phys. Lett. 2007, 90, 153510.
3. Zapien, J. A.; Jiang, Y.; Meng, X. M.; Chen, W.; Au, F. C. K.; Lifshitz, Y.; Lee, S. T. Appl. Phys. Lett. 2004, 84, 1189.
4. Zhu, Y. C: Bando, Y.; Xue, D. F.; Golberg, D. Adv. Mater. 2004, 16, 831.
5. Rosenberg, R. A.; Shenoy, G. K.; Heigl, F.; Lee, S.-T.; Kim, P.-S. G.; Zhou, X.-T.; Sham, T. K. Appl. Phys. Lett. 2005, 86, 263115.
6. Jiang, Y.; Meng, X.; Liu, J.; Xie, Z.; Lee, C. S.; Lee, S.-T. Adv. Mater. 2003, 15, 323.
7. Li, Q.; Wang, C. Appl. Phys. Lett. 2003, 83, 359.
8. Li, Y. Q.; Zapien, J. A.; Shan, Y. Y.; Liu, Y. K.; Lee, S.-T. Appl. Phys. Lett. 2006, 88, 013115.
9. Kar, S.; Biswas, S.; Chaudhuri, S. Nanotechnology 2005, 16, 737.
10. Wang, Y.; Zhang, L.; Liang, C.; Wang, G.; Peng, X. Chem. Phys. Lett. 2002, 357, 314.
11. Xiong, Q. H.; Chen, G.; Acord, J. D.; Liu, X.; Zengel, J. J.; Gutierrez, H. R.; Redwing, J. M.; Lew Yan Voon, L. C.; Lassen, B.; Eklund, P. C. Nano Lett. 2004, 9, 1663.
12. Zhang, Z. X.; Yuan, H. J.; Liu, D. F.; Liu, L. F.; Shen, J.; Xiang, Y. J.; Ma, W. J.; Zhou, W. Y.; Xie, S. S. Nanotechnology 2007, 18, 145607.
13. Li, L. J.; Zhao, M. W.; Zhang, X. J.; Zhu, Z. H.; Li, F.; Li, J. L.; Song, C.; Liu, X. D.; Xia, Y. Y. J. Phys. Chem. C 2008, 112, 3509.
14. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
15. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953.
16. Kresse, G.; Furthmüller, J. Phys. Rev. B 1996, 54, 11169.
17. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188.
18. Joint Committee on Powder Diffraction Standards card no. 36-1450.
19. Fan, W.; Xu, H.; Rosa, A. L.; Frauenheim, Th.; Zhang, R. Q. Phys. Rev. B 2007, 76, 073302.
20. Meyer, B.; Mark, D. Phys. Rev. B 2003, 67, 035403.
21. Filippetti, A.; Fiorentini, V.; Cappellini, G.; Bosin, A. Phys. Rev. B 1999, 59, 8026.
22. Xu, H.; Rosa, A. L.; Frauenheim, Th.; Zhang, R. Q.; Lee, S. T. Appl. Phys. Lett. 2007, 91, 031914.
23. Zhang, L. X.; Huang, H. C. Appl. Phys. Lett. 2007, 90, 023115.
24. Zhang, R. Q.; Lifshitz, Y.; Ma, D. D. D.; Zhao, Y. L.; Frauenheim, Th.; Lee, S. T.; Tong, S. Y. J. Chem. Phys. 2005, 123, 144703.
25. Xiang, H. J.; Yang, J. L.; Hou, J. G.; Zhu, Q. S. Appl. Phys. Lett. 2006, 89, 223111.