Functionalization of BN nanotubes with free radicals: electroaffinity-independent configuration and band structure engineering

doi:10.1007/s11467-009-0024-8

Front. Phys.

2009, Vol. 4

Issue (3) : 378-382 https://doi.org/10.1007/s11467-009-0024-8

RESEARCH ARTICLE

Functionalization of BN nanotubes with free radicals: electroaffinity-independent configuration and band structure engineering

Zhen-yu YANG (杨振宇)¹, Ya-fei LI (李亚飞)², Zhen ZHOU (周震)²(

)

1. Department of Chemistry, Nankai University, Tianjin 300071, China; 2. Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, China

Download: PDF(609 KB) HTML
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks

Abstract

The preferable configuration and electronic structure of several types of free radical functionalized boron nitride nanotubes (BNNTs) were investigated by using density functional theory computations. All the free radicals have strong interaction with B atom in the tube, in spite of the electroaffinity of the radicals. However, though a large charge is transferred from tubes to NH₂, OH or CN radicals, little change happens to the electronic structure of BNNTs, while COOH and COCl radicals introduce halffilled impurity levels around the Fermi level. Higher functionalization concentration leads to multiple impurity states around the Fermi level, and makes BNNTs p-type semiconductors.

Keywords BN nanotubes first-principles computations functionalization free radicals

Corresponding Author(s): null,Email:zhouzhen@nankai.edu.cn

Issue Date: 05 September 2009

Cite this article:

Zhen-yu YANG (杨振宇),Ya-fei LI (李亚飞),Zhen ZHOU (周震). Functionalization of BN nanotubes with free radicals: electroaffinity-independent configuration and band structure engineering[J]. Front. Phys. , 2009, 4(3): 378-382.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-009-0024-8
https://academic.hep.com.cn/fop/EN/Y2009/V4/I3/378

1	S. Iijima, Nature , 1991, 354: 56 doi: 10.1038/354056a0
2	A. Rubio, J. L. Corkill, and M. L. Cohen, Phys. Rev. B , 1994, 49: 5081 doi: 10.1103/PhysRevB.49.5081
3	N. G. Chopra, R. J. Luyken, K. Cherrey, V. H. Crespi, M. L. Cohen, S. G. Louie, and A. Zettl, Science , 1995, 269: 966 doi: 10.1126/science.269.5226.966
4	R. Saito, M. Fujita, G. Dresselhaus, and M. S. Dresselhaus, Appl. Phys. Lett. , 1992, 60: 2204 doi: 10.1063/1.107080
5	D. Golberg, Y. Bando, K. Kurashima, and T. Sato, Scripta Mater. , 2001, 44: 1561 doi: 10.1016/S1359-6462(01)00724-2
6	Y. Chen, J. Zou, S. J. Campbell, and G. L. Caer, Appl. Phys. Lett. , 2004, 84: 2430 doi: 10.1063/1.1667278
7	C. Y. Zhi, Y. Bando, C. C. Tang, R. G. Xie, T. Sekiguchi, and D. Golberg, J. Am. Chem. Soc. , 2005, 127: 15996 doi: 10.1021/ja053917c
8	X. J. Wu, W. An, and X. C. Zeng, J. Am. Chem. Soc. , 2006, 128: 2001
9	Y. F. Li, Z. Zhou, and J. J. Zhao, J. Chem. Phys. , 2007, 127: 184705 doi: 10.1063/1.2786112
10	X. J. Wu, J. L. Yang, J. G. Hou, and Q. S. Zhu, J. Chem. Phys. , 2004, 121: 8481 doi: 10.1063/1.1799958
11	Z. Zhou, J. J. Zhao, Z. F. Chen, and P. v. R. Schleyer, J. Phys. Chem. B , 2006, 110: 13363 doi: 10.1021/jp0622740
12	C. Y. Zhi, Y. Bando, C. C. Tang, and D. Golberg, Phys. Rev. B , 2006, 74: 153413 doi: 10.1103/PhysRevB.74.153413
13	Y. F. Li, Z. Zhou, and J. J. Zhao, Nanotechnology , 2008, 19: 015202 doi: 10.1088/0957-4484/19/01/015202
14	J. P. Perdew and Y. Wang, Phys. Rev. B , 1992, 45: 13244 doi: 10.1103/PhysRevB.45.13244
15	B. Delley, J. Chem. Phys. , 1990, 92: 508 doi: 10.1063/1.458452
16	B. Delley, J. Chem. Phys. , 2000, 113: 7756 doi: 10.1063/1.1316015
17	N. E. Christensen and I. Gorczyca, Phys. Rev. B , 1994, 50: 4397 doi: 10.1103/PhysRevB.50.4397
18	M. V. Veloso, A. G. Souza Filho, J. M. Filho, S. B. Fagan, and R. Mota, Chem. Phys. Lett. , 2006, 430: 71 doi: 10.1016/j.cplett.2006.08.082
19	J. J Zhao, H. Park, C. K. Yang, and J. P. Lu, J. Phys. Chem. B , 2004, 108: 4227 doi: 10.1021/jp036814u

[1]	Juan Ren,Ning-Chao Zhang,Peng Wang,Chao Ning,Hong Zhang,Xiao-Juan Peng. Electronic structures and magnetic properties of rare-earth-atom-doped BNNTs[J]. Front. Phys. , 2016, 11(2): 118101-.

Viewed

Full text

Abstract

Cited

Shared

Discussed