Electronic and magnetic properties of substituted BN sheets

A density functional theory study

Y. G. Zhou, P. Yang, Z. G. Wang, X. T. Zu, H. Y. Xiao, X. Sun, M. A. Khaleel, F. Gao

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

Using density functional calculations, we investigate the geometries, electronic structures and magnetic properties of hexagonal BN sheets with 3d transition metal (TM) and nonmetal atoms embedded in three types of vacancies: VB, VN, and VB+N. We show that some embedded configurations, except TM atoms in VN vacancy, are stable in BN sheets and yield interesting phenomena. For instance, the band gaps and magnetic moments of BN sheets can be tuned depending on the embedded dopant species and vacancy type. In particular, embedment such as Cr in VB+N, Co in VB, and Ni in VB leads to half-metallic BN sheets interesting for spin filter applications. From the investigation of Mn-chain (CMn) embedments, a regular 1D structure can be formed in BN sheets as an electron waveguide, a metal nanometre wire with a single atom thickness.

Original languageEnglish
Pages (from-to)7378-7383
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number16
DOIs
Publication statusPublished - 28 Apr 2011
Externally publishedYes

Fingerprint

Electronic properties
Vacancies
Density functional theory
Magnetic properties
Metals
density functional theory
magnetic properties
Atoms
Transition metals
electronics
Nonmetals
Magnetic moments
transition metals
Electronic structure
Energy gap
Waveguides
atoms
Doping (additives)
Wire
Electrons

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Zhou, Y. G., Yang, P., Wang, Z. G., Zu, X. T., Xiao, H. Y., Sun, X., ... Gao, F. (2011). Electronic and magnetic properties of substituted BN sheets: A density functional theory study. Physical Chemistry Chemical Physics, 13(16), 7378-7383. https://doi.org/10.1039/c0cp02001j

Electronic and magnetic properties of substituted BN sheets : A density functional theory study. / Zhou, Y. G.; Yang, P.; Wang, Z. G.; Zu, X. T.; Xiao, H. Y.; Sun, X.; Khaleel, M. A.; Gao, F.

In: Physical Chemistry Chemical Physics, Vol. 13, No. 16, 28.04.2011, p. 7378-7383.

Research output: Contribution to journalArticle

Zhou, YG, Yang, P, Wang, ZG, Zu, XT, Xiao, HY, Sun, X, Khaleel, MA & Gao, F 2011, 'Electronic and magnetic properties of substituted BN sheets: A density functional theory study', Physical Chemistry Chemical Physics, vol. 13, no. 16, pp. 7378-7383. https://doi.org/10.1039/c0cp02001j
Zhou, Y. G. ; Yang, P. ; Wang, Z. G. ; Zu, X. T. ; Xiao, H. Y. ; Sun, X. ; Khaleel, M. A. ; Gao, F. / Electronic and magnetic properties of substituted BN sheets : A density functional theory study. In: Physical Chemistry Chemical Physics. 2011 ; Vol. 13, No. 16. pp. 7378-7383.
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