Codoping of Potassium and Bromine in Carbon Nanotubes: A Density Functional Theory Study
XIAO Yang1, YAN Xiao-Hong2, DING Jian-Wen1
1Department of Physics and Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Xiangtan University, Xiangtan 4111052College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016
Codoping of Potassium and Bromine in Carbon Nanotubes: A Density Functional Theory Study
XIAO Yang1;YAN Xiao-Hong2;DING Jian-Wen1
1Department of Physics and Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Xiangtan University, Xiangtan 4111052College of Science, Nanjing University of Aeronautics and Astronautics, Nanjing 210016
摘要We investigate the co-doping of potassium and bromine in single-walled carbon nanotubes (SWCNTs) and double-walled carbon nanotubes (DWCNTs) based on density functional theory. In the co-doped (6,0) SWCNTs, the 4s electron of potassium is transferred to nanotube and Br, leading to the n-type feature of SWCNTs. When potassium is intercalated into inner tube and bromine is put on outer tube, the positive and negative charges reside on the outer and inner tubes of the (7,0)@(16,0) DWCNT, respectively. It is expected that DWCNTs would be an ideal candidate for p--n junction and diode applications.
Abstract：We investigate the co-doping of potassium and bromine in single-walled carbon nanotubes (SWCNTs) and double-walled carbon nanotubes (DWCNTs) based on density functional theory. In the co-doped (6,0) SWCNTs, the 4s electron of potassium is transferred to nanotube and Br, leading to the n-type feature of SWCNTs. When potassium is intercalated into inner tube and bromine is put on outer tube, the positive and negative charges reside on the outer and inner tubes of the (7,0)@(16,0) DWCNT, respectively. It is expected that DWCNTs would be an ideal candidate for p--n junction and diode applications.
(Fullerenes and related materials; intercalation compounds)
引用本文:
XIAO Yang;YAN Xiao-Hong;DING Jian-Wen. Codoping of Potassium and Bromine in Carbon Nanotubes: A Density Functional Theory Study[J]. 中国物理快报, 2007, 24(12): 3506-3508.
XIAO Yang, YAN Xiao-Hong, DING Jian-Wen. Codoping of Potassium and Bromine in Carbon Nanotubes: A Density Functional Theory Study. Chin. Phys. Lett., 2007, 24(12): 3506-3508.
[1] Fischer J E 2002 Accounts Chem. Res. 35 1079 [2] Duclaux L 2002 Carbon 40 1751 [3] Leonard F and Tersoff J 1999 Phys. Rev. Lett. 83 5174 [4] Bockrath M, Hone J, Zettl A, McEuen P L, Rinzler A G andSmalley R E 2000 Phys. Rev. B 61 10606 [5] Liu X, Pichler T, Knupfer M and Fink J 2003 Phys.Rev. B 67 125403 [6] Lee R S, Kim H J, Fischer J E, Thess A and Smalley R E1997 Nature 388 255 [7] Zhao J, Han J and Lu J P 2002 Phys. Rev. B 65193401 [8] Suzuki S, Bower C, Matanabe Y and Zhou O 2000 Appl.Phys. Lett. 76 4007 [9] Rao A M, Eklund P C, Bandow S, Thess A and Smalley R E1997 Nature 388 257 [10] Zhao J J, Buldum A, Han J and Lu J P 2000 Phys. Rev.Lett. 85 1706 [11] Miyamoto Y, Rubio A, Blase X, Cohen M L and Louie S G1995 Phys. Rev. Lett. 74 2993 [12] Rubio A, Miyamoto Y, Blase X, Cohen M L and Louie S G1996 Phys. Rev. B 53 4023 [13] Margine E R and Crespi V H 2006 Phys. Rev. Lett. 96 196803 [14] Miyake T and Saito S 2002 Phys. Rev. B 65165419 [15] Gao G, Cagin T and Goddard W A 1998 Phys. Rev.Lett. 80 5556 [16] Jo C, Kim C and Lee Y H 2002 Phys. Rev. B 65035420 [17] Durgun E, Dag S, Bagci V M K, Gulseren O, Yildirim T andCiraci T 2003 Phys. Rev. B 67 R201401 [18] Zhou C, Kong J, Yenilmez and Dai H 2000 Science 290 1552 [19] Segall M D, Lindan P L D, Probert M J, Pickard C J,Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens.Mat. 14 2717 [20] Wang Y and Perdew J P 1991 Phys. Rev. B 438911 [21] Yan X H, Xiao Y, Ding J W, Guo Z H, Yang Y R and Wang D L2007 Phys. Rev. B 75 195442 [22] Smith B W, Monthioux M and Luzzi D E 1998 Nature 396 323 [23] Bandow S et al. 2001 Chem. Phys. Lett. 337 48 [24] Chen G et al. 2003 Phys. Rev. Lett. 90 257403 [25] Rauf H, Pichler T, Pfeiffer, Simon F, Kuzmany H and PopovV N 2006 Phys. Rev. B 74 235419
2007, Vol. 24 
