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Issue 12, 2015
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Metal-free ferromagnetic metal and intrinsic spin semiconductor: two different kinds of SWCNT functionalized BN nanoribbons

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Abstract

Two different kinds of SWCNT functionalized zigzag edge BN nanoribbons with n chains (n-ZBNNRs), namely, (a) B-edge functionalized by (m,m)SWCNT and N-edge modified with H (nZBNNR-B-(m,m)SWCNTs); and (b) the B-edge modified with H and the N-edge functionalized by (m,m)SWCNT (nZBNNR-N-(m,m)SWCNTs), have been predicted. Amazingly, we find that unlike the semiconducting and nonmagnetic H-modified n-ZBNNRs, the nZBNNR-B-(m,m)SWCNTs are intrinsic ferromagnetic metals, regardless of ribbon widths n and tube diameters (m,m). At a given (m,m), their local magnetic moments, at first, exhibit oscillation with increasing n, whereas when n is larger than 5, they are independent of n. In contrast, unlike the metallic and nonmagnetic (m,m)SWCNTs, the nZBNNR-N-(m,m)SWCNTs are ferromagnetic intrinsic spin-semiconductors with direct band gaps, regardless of n and (m,m). Their local magnetic moments and band gaps are independent of n and (m,m). The DFT calculations reveal that the process of SWCNT functionalization of the n-ZBNNRs does not need any activation energy. Moreover, the formation energies of the SWCNT functionalized n-ZBNNRs are always less than zero. Therefore, the SWCNT functionalized n-ZBNNRs are not only stable, but can also be spontaneously formed. Furthermore, compared with n-ZBNNRs, the SWCNT functionalized n-ZBNNRs show significant improvements in their thermal and mechanical stabilities. Thus, (m,m)SWCNT functionalization of n-ZBNNRs may open new routes toward practical nanoelectronic and optoelectronic as well as spintronic devices based on BNC-based materials.

Graphical abstract: Metal-free ferromagnetic metal and intrinsic spin semiconductor: two different kinds of SWCNT functionalized BN nanoribbons

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Article information


Submitted
24 Dec 2014
Accepted
11 Feb 2015
First published
16 Feb 2015

Phys. Chem. Chem. Phys., 2015,17, 7949-7959
Article type
Paper
Author version available

Metal-free ferromagnetic metal and intrinsic spin semiconductor: two different kinds of SWCNT functionalized BN nanoribbons

P. Lou, Phys. Chem. Chem. Phys., 2015, 17, 7949
DOI: 10.1039/C4CP06037G

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