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.
1. [1]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
2. [2]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
3. [3]
  Huanhuan XIE , Yingnan SONG , Lei LI . Two-dimensional single-layer BiOI nanosheets: Lattice thermal conductivity and phonon transport mechanism. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 702-708. doi: 10.11862/CJIC.20240281
4. [4]
  Xianfei Chen , Wentao Zhang , Haiying Du . Experimental Design of Computational Materials Science Based on Scientific Research Cases. University Chemistry, 2025, 40(3): 52-61. doi: 10.3866/PKU.DXHX202403112
5. [5]
  Jingkun Yu , Xue Yong , Ang Cao , Siyu Lu . Bi-Layer Single Atom Catalysts Boosted Nitrate-to-Ammonia Electroreduction with High Activity and Selectivity. Acta Physico-Chimica Sinica, 2024, 40(6): 2307015-0. doi: 10.3866/PKU.WHXB202307015
6. [6]
  Linfeng Xiao , Wanlu Ren , Shishi Shen , Mengshan Chen , Runhua Liao , Yingtang Zhou , Xibao Li . Enhancing Photocatalytic Hydrogen Evolution through Electronic Structure and Wettability Adjustment of ZnIn₂S₄/Bi₂O₃ S-Scheme Heterojunction. Acta Physico-Chimica Sinica, 2024, 40(8): 2308036-0. doi: 10.3866/PKU.WHXB202308036
7. [7]
  Yulian Hu , Xin Zhou , Xiaojun Han . A Virtual Simulation Experiment on the Design and Property Analysis of CO₂ Reduction Photocatalyst. University Chemistry, 2025, 40(3): 30-35. doi: 10.12461/PKU.DXHX202403088
8. [8]
  Zhi Dou , Huiyu Duan , Yixi Lin , Yinghui Xia , Mingbo Zheng , Zhenming Xu . High-Throughput Screening Lithium Alloy Phases and Investigation of Ion Transport for Solid Electrolyte Interphase Layer. Acta Physico-Chimica Sinica, 2024, 40(3): 2305039-0. doi: 10.3866/PKU.WHXB202305039
9. [9]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
10. [10]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
11. [11]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
12. [12]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
13. [13]
  Liang MA , Honghua ZHANG , Weilu ZHENG , Aoqi YOU , Zhiyong OUYANG , Junjiang CAO . Construction of highly ordered ZIF-8/Au nanocomposite structure arrays and application of surface-enhanced Raman spectroscopy. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1743-1754. doi: 10.11862/CJIC.20240075
14. [14]
  Ruiqin Feng , Ye Fan , Yun Fang , Yongmei Xia . Strategy for Regulating Surface Protrusion of Gold Nanoflowers and Their Surface-Enhanced Raman Scattering. Acta Physico-Chimica Sinica, 2024, 40(4): 2304020-0. doi: 10.3866/PKU.WHXB202304020
15. [15]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
16. [16]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
17. [17]
  Junqing WEN , Ruoqi WANG , Jianmin ZHANG . Regulation of photocatalytic hydrogen production performance in GaN/ZnO heterojunction through doping with Li and Au. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 923-938. doi: 10.11862/CJIC.20240243
18. [18]
  Zhihao HE , Jiafu DING , Yunjie WANG , Xin SU . First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb). Chinese Journal of Inorganic Chemistry, 2025, 41(5): 1007-1019. doi: 10.11862/CJIC.20240390
19. [19]
  Huiwei Ding , Bo Peng , Zhihao Wang , Qiaofeng Han . Advances in Metal or Nonmetal Modification of Bismuth-Based Photocatalysts. Acta Physico-Chimica Sinica, 2024, 40(4): 2305048-0. doi: 10.3866/PKU.WHXB202305048
20. [20]
  Cuiwu MO , Gangmin ZHANG , Chao WU , Zhipeng HUANG , Chi ZHANG . A(NH₂SO₃) (A=Li, Na): Two ultraviolet transparent sulfamates exhibiting second harmonic generation response. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1387-1396. doi: 10.11862/CJIC.20240045

Get Citation

PDF

XML

Metrics

PDF Downloads(399)
Abstract views(763)
HTML views(1)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142