Citation: CUI Jian- ng, ZHANG Xia, YAN Xin, LI Jun-Shuai, HUANG Yong-Qing, REN Xiao-Min. Electronic Structure Modulation of GaAs Nanowires by Surface Modification[J]. Acta Physico-Chimica Sinica, ;2014, 30(10): 1841-1846. doi: 10.3866/PKU.WHXB201408042 shu

Electronic Structure Modulation of GaAs Nanowires by Surface Modification

1.
State Key Laboratory of Information Photonics & Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, P. R. China

Received Date: 26 May 2014
Available Online: 4 August 2014
Fund Project:

The electronic structure tailoring of GaAs nanowires through surface modification was investigated by first-principles calculations. The effect of different surface-passivation materials (H, F, Cl, Br, and I) on the electronic structure of the GaAs nanowires was studied. The results show that for different atoms, the tailoring of the electronic structure is mainly determined by their passivation ability. The surface modification tunes the bandgap and also the bandgap types. The electronic structure of the GaAs nanowires was determined by the surface states and the quantum-confinement effect jointly. The amplitude of the bandgap variation on the diameter is different for the GaAs nanowires modified with different materials. Surface modification offers a new way to tailor the bandgap of GaAs nanowires without changing their diameter or crystal structure.
- GaAs nanowire,
- First-principles calculation,
- Surface dangling bond,
- Surface modification,
- Electronic structure
1. [1]
  
  (1) Yang, P.; Yan, R.; Fardy, M. Nano Lett. 2010, 10, 1529. doi: 10.1021/nl100665r
2. [2]
  (2) Huang, H.; Ren, X.; Ye, X.; Guo, J.;Wang, Q.; Yang, Y.; Cai, S.; Huang, Y. Nano Lett. 2010, 10, 64. doi: 10.1021/nl902842g
3. [3]
  (3) Tsakalakos, L.; Balch, J.; Fronheiser, J.; Korevaar, B. A.; Sulima, O.; Rand, J. Appl. Phys. Lett. 2007, 91, 233117. doi: 10.1063/1.2821113
4. [4]
  (4) Duan, X.; Huang, Y.; Agarwal, R.; Lieber, M. Nature 2003, 421, 241. doi: 10.1038/nature01353
5. [5]
  (5) Chuang, L. C.; Sedgwick, F. G.; Chen, R.; Ko,W. S.; Moewe, M.; Ng, K.W.; Tran, T. T.; Chang-Hasnain, C. Nano Lett. 2011, 11, 385. doi: 10.1021/nl102988w
6. [6]
  (6) Lu,W.; Lieber, C. M. J. Phys. D: Appl. Phys. 2006, 39, R387. (7) Wang, N.; Cai, Y.; Zhang, R. Q. Mat. Sci. Eng. R 2008, 60, 1. doi: 10.1016/j.mser.2008.01.001
7. [7]
  (8) Ye, X.; Huang, H.; Ren, X. M.; Guo, J.W.; Huang, Y. Q.;Wang, Q.; Zhang, X. Acta. Phys. Sin. 2010, 60, 036103. [叶显,黄辉, 任晓敏, 郭经纬, 黄永清, 王琦, 张霞. 物理学报, 2010, 60, 036103.] (9) Cui, J. G.; Zhang, X.; Yan, X.; Li, J. S.; Huang, Y. Q.; Ren, X. M. Physica B 2014, 452, 31. doi: 10.1016/j.physb.2014.07.006
8. [8]
  (10) Cui, J. G.; Zhang, X.; Yan, X.; Li, J. S.; Huang, Y. Q.; Ren, X. M. Acta. Phys. Sin. 2014, 63, 136103. [崔建功, 张霞, 颜鑫, 李军帅, 黄永清, 任晓敏. 物理学报, 2014, 63, 136103.] (11) Dionízio, M.; Venezuela, P.; Miwa, R. H. Nanotechnology 2010, 21, 285204. doi: 10.1088/0957-4484/21/28/285204
9. [9]
  (12) Shu, H. B.; Chen, X. S.; Zhou, X. H.; Lu,W. J. Phys. Chem. C 2010, 114, 17514. doi: 10.1021/jp105949z
10. [10]
  (13) Liao, Z.; Liu, K.; Zhang, J.; Xu, J.; Yu, D. Phys. Lett. A 2007, 367, 207. doi: 10.1016/j.physleta.2007.03.006
11. [11]
  (14) Sun, M. H.; Joyce, H. J.; Gao, Q.; Tan, H. H.; Jagadish, C.; Ning, C. Z. Nano Lett. 2012, 12, 3378. doi: 10.1021/nl300015w
12. [12]
  (15) Akiyama, T.; Nakamura, K.; Ito, T. Phys. Rev. B 2006, 73, 235308. doi: 10.1103/PhysRevB.73.235308
13. [13]
  (16) Kagimura, R.; Nunes, R.W.; Chacham, H. Phys. Rev. Lett. 2007, 98, 026801. doi: 10.1103/PhysRevLett.98.026801
14. [14]
  (17) Collins, G.; Fleming, P.; Barth, S.; Dwyer, C. O.; Boland, J. J.; Morris, M. A.; Holmes, J. D. Chem. Mater. 2010, 22, 6370. doi: 10.1021/cm1023986
15. [15]
  (18) Huang, S. P.; Xu, H.; Bello, I.; Zhang, R. Q. J. Phys. Chem. C 2010, 114, 8861. (19) Leu, P.W.; Shan, B.; Cho, K. Phys. Rev. B 2006, 73, 195320. doi: 10.1103/PhysRevB.73.195320
16. [16]
  (20) Shu, H. B.; Liang, P.;Wang, L.; Chen, X. S.; Lu,W. J. Appl. Phys. 2011, 110, 103713. (21) Ning, F.; Tang, L. M.; Zhang, Y.; Chen, K. Q. J. Appl. Phys. 2013, 114, 224304. doi: 10.1063/1.4842735
17. [17]
  (22) Liang,W. H.;Wang, X. L.; Ding, X. C.; Chu, L. Z.; Deng, Z. C.; Fu, G. S.;Wang, Y. L. Acta Phys. -Chim. Sin. 2011, 27, 1615. [梁伟华, 王秀丽, 丁学成, 褚立志, 邓泽超, 傅广生, 王英龙. 物理化学学报, 2011, 27, 1615.] doi: 10.3866/PKU.WHXB20110729
18. [18]
  (23) Zhang, F. C.; Zhang,W. H.; Dong, J. T.; Zhang, Z. Y. Acta Phys. -Chim. Sin. 2011, 27, 2326. [张富春, 张威虎, 董军堂,张志勇. 物理化学学报, 2011, 27, 2326.] doi: 10.3866/PKU.WHXB20111016
19. [19]
  (24) Cao, A.; Sudhölter, E. J .R.; de Smet, L. C. P. M. Sensors 2014, 14, 245. (25) Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys: Condens. Matter. 2002, 14, 2717. doi: 10.1088/0953-8984/14/11/301
20. [20]
  (26) Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048. (27) Monkhorst, H. J.; Pack, J. D. Phys. Rev. B.1976, 13, 5188. doi: 10.1103/PhysRevB.13.5188
21. [21]
  (28) Shi, H.; Duan, Y. Phys. Lett. A 2008, 373, 165. doi: 10.1016/j.physleta.2008.11.010
22. [22]
  (29) Cahangirov, S.; Ciraci, S. Phys. Rev. B 2009, 79, 165118. doi: 10.1103/PhysRevB.79.165118
23. [23]
  (30) Lu, P.; Cao, H.; Zhang, X.; Yu, Z.; Cai, N.; Gao, T.;Wang, S. Physica E 2013, 52, 34. doi: 10.1016/j.physe.2013.03.025
24. [24]
  (31) Shen, Y.; Lu, P. F.; Yu, Z. Y.; Zhan, L.; Ye, H.; Liu, Y. M.; Yuan, G. F. Commun. Theor. Phys. 2011, 55, 693. doi: 10.1088/0253-6102/55/4/34
25. [25]
  (32) Hirshfeld, F. L. Theoret. Chim. Acta 1977, 44, 129. doi: 10.1007/BF00549096
26. [26]
  (33) Peng, X.; Copple, A. Phys. Rev. B 2013, 87, 115308. doi: 10.1103/PhysRevB.87.115308
27. [27]
  (34) Copple, A.; Ralston, N.; Peng, X. H. Appl. Phys. Lett. 2012, 100, 193108. doi: 10.1063/1.4718026
28. [28]
  (35) Vo, T.;Williamson, A. J.; Galli, G. Phys. Rev. B 2006, 74, 045116.
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