Issue 2, 2016

Realizing diverse electronic and magnetic properties in hybrid zigzag BNC nanoribbons via hydrogenation

Abstract

By means of first-principles DFT computations, we systematically investigate the geometries, stabilities, electronic and magnetic properties of fully and partially hydrogenated zigzag BNC nanoribbons (fH-zBNCNRs and pH-zBNCNRs) with interfacial N–C or B–C connections. It is revealed that in the lowest-lying configuration of hybrid fH-zBNCNRs, the constituent C and BN segments can possess respective chair and boat conformations and both of them are connected by the chair mode, independent of the N–C/B–C interface. Changing the ribbon width and the ratio of BN to C can endow these fH-zBNCNR systems with abundant electronic and magnetic properties involving nonmagnetic (NM) semiconductivity, ferromagnetic (FM) metallicity, antiferromagnetic (AFM) metallicity as well as AFM half-metallicity. Besides, manipulating the hydrogenation pattern and ratio can also result in rich electronic and magnetic behaviors in pH-zBNCNRs, where NM semiconductivity, AFM semiconductivity, AFM metallicity and even AFM spin gapless semiconductor are observed. Additionally, the origin of the magnetism in these hydrogenated zBNCNRs is analyzed in detail. Finally, all of these hydrogenated BNC structures can possess a favorable formation energy, large binding energy per hydrogen atom and high thermal stability, indicating the great possibility of their experimental realization by hydrogenating pristine zBNCNRs. These valuable insights can be advantageous for promoting hybrid BNC-based nanomaterials in the applications of spintronics and multifunctional nanodevices.

Graphical abstract: Realizing diverse electronic and magnetic properties in hybrid zigzag BNC nanoribbons via hydrogenation

Supplementary files

Article information

Article type
Paper
Submitted
09 Oct 2015
Accepted
23 Nov 2015
First published
23 Nov 2015

Phys. Chem. Chem. Phys., 2016,18, 1326-1340

Realizing diverse electronic and magnetic properties in hybrid zigzag BNC nanoribbons via hydrogenation

Y. Sun, G. Yu, J. Liu, X. Shen, X. Huang and W. Chen, Phys. Chem. Chem. Phys., 2016, 18, 1326 DOI: 10.1039/C5CP06069A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements