Issue 16, 2011
From the journal:

Physical Chemistry Chemical Physics

Electronic and magnetic properties of substituted BN sheets: A density functional theory study

Y. G. Zhou,ab   P. Yang,b   Z. G. Wang,a   X. T. Zu,*a   H. Y. Xiao,a   X. Sun,b   M. A. Khaleelb  and  F. Gao*b  

* Corresponding authors

a Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, P.R. China
E-mail: xtzu@uestc.edu.cn

b Pacific Northwest National Laboratory, MS K8-93, P.O. Box 999, Richland, USA
E-mail: fei.gao@pnl.gov

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.

Graphical abstract: Electronic and magnetic properties of substituted BN sheets: A density functional theory study

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Article information

DOI
https://doi.org/10.1039/C0CP02001J
Article type
Paper
Submitted
01 Oct 2010
Accepted
21 Feb 2011
First published
21 Mar 2011

Phys. Chem. Chem. Phys., 2011,13, 7378-7383

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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 and F. Gao, Phys. Chem. Chem. Phys., 2011, 13, 7378 DOI: 10.1039/C0CP02001J

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