Structural and electronic properties of fluorinated double-walled boron nitride nanotubes: Effect of interwall interaction

Haitao Liu, Gang Zhou, Qimin Yan, Jian Wu, Bing-Lin Gu, Wenhui Duan, and Dong-Liang Zhao

Phys. Rev. B 75, 125410 – Published 9 March 2007

Abstract

The mechanism of fluorine-functionalized multiwalled boron nitride nanotubes (MWBNNTs) is studied through ab initio calculations for the structural and electronic properties of (8,0)–(16,0) double-walled structures. It is shown that the F atoms could be exothermically doped into the interstitial region between two adjacent tubes or adsorbed on the exterior surface of the outmost tube. Interstitial F doping can significantly change the interwall interaction and can lead to evident changes in structural and electronic properties of such doped system. As a result, both tube walls turn into effective conducting channels, which makes a significant contribution to the enhancement of electrical conductivity of fluorine-functionalized MWBNNTs. In contrast, the F adsorption on the exterior surface of the outmost tube hardly alters the interwall interaction and only affects the structural and electronic properties of the outer tube wall. Our work indicates that the electronic properties of MWBNNTs could be significantly modulated by adjusting the interwall interaction.

Received 19 September 2006

DOI:https://doi.org/10.1103/PhysRevB.75.125410

Authors & Affiliations

Haitao Liu, Gang Zhou, Qimin Yan, Jian Wu, Bing-Lin Gu, and Wenhui Duan^*

Department of Physics, Tsinghua University, Beijing 100084, People’s Republic of China

Dong-Liang Zhao

Central Iron and Steel Research Institute, Beijing 100081, People’s Republic of China

^*Author to whom correspondence should be addressed. Electronic address: dwh@phys.tsinghua.edu.cn

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Vol. 75, Iss. 12 — 15 March 2007

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Images

Figure 1
(a) Schematic diagram of the pristine (8,0) $-$ (16,0) DWBNNT. Three configurations of F-doped (8,0) $-$ (16,0) DWBNNTs are shown: (b) four F atoms are adsorbed on the exterior surface of the inner (8,0) tube (“EXO-8”), (c) four F atoms are adsorbed on the interior surface of the outer (16,0) tube (“INT-16”), and (d) four F atoms are adsorbed on the exterior surface of the outer (16,0) tube (“EXO-16”). In each panel, the side and perspective views are shown in the left and right, respectively. Note that the outer and inner walls are represented with stick-only and ball-and-stick models, and the B, N, and F atoms are represented with the pink (dark gray), blue (black), and cyan (light gray) balls and sticks. The enlarged schematic diagrams of the elliptical domains in (a) and (b) will be shown in Figs. 2e, 2f, respectively.Reuse & Permissions
Figure 2
(Color online) Bond lengths (in units of Å) and angles around the B site at the (a) inner and (b) outer walls of the pristine (8,0) $-$ (16,0) DWBNNT. Bond lengths (in units Å) and angles around the adsorption site at (c) the inner wall of the EXO-8 configuration and (d) the outer wall of the EXO-16 configuration. The schematic diagrams of atomic arrangements of the pristine (8,0) $-$ (16,0) DWBNNT and the EXO-8 configuration are shown in (e) and (f), respectively. The B, N, and F atoms are represented with the pink (dark gray), blue (black), and cyan (light gray) balls and sticks.Reuse & Permissions
Figure 3
(Color online) Contour plots of electron localization function of the EXO-8 configuration [interstitially F-doped (8,0) $-$ (16,0) DWBNNT]. The side and perspective views are shown in (a) and (b), respectively.Reuse & Permissions
Figure 4
(Color online) Band structures of (a) the pristine (8,0) $-$ (16,0) DWBNNT, (b) the interstitially F-doped (8,0) $-$ (16,0) DWBNNT (the EXO-8 configuration), and (c) the (8,0) $-$ (16,0) DWBNNT with F adsorbed on the exterior surface of the (16,0) tube (the EXO-16 configuration). The Fermi energy $(E_{F})$ is set to zero. $S_{1}$ , $S_{2}$ , and $S_{3}$ denote the first, second, and third highest partially occupied bands across the Fermi level of the EXO-8 configuration, respectively. The $S_{1}^{'}$ is the highest partially occupied band across the Fermi level of the EXO-16 configuration.Reuse & Permissions
Figure 5
(Color online) Isosurface plots of the squared wave function at the $Γ$ point of partially occupied bands: (a) $S_{1}$ , (b) $S_{2}$ , (c) $S_{3}$ , and (d) $S_{1}^{'}$ . In each panel, the perspective and side views are shown in the left and right, respectively. The isovalue is 0.005 $e ∕ Å^{3}$ . Note that the $S_{1}$ , $S_{2}$ , $S_{3}$ , and $S_{1}^{'}$ have been defined in the Fig. 4. The B, N, and F atoms are represented with the pink, blue, and cyan balls and sticks.Reuse & Permissions

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