First-principles calculations of half-metallic ferromagnetism in zigzag boron-nitride nanoribbons jointed with a single Fe-chain

First-principles calculations have been used to research the electronic structure and magnetic properties of zigzag boron nitride nanoribbons (ZBNNRs) terminated/jointed by armchair dimer-Fe chains (respectively called Fe-terminated ZBNNRs and Fe-jointed ZBNNRs). The Fe-terminated ZBNNRs is a semiconductor for different ribbon widths, and the Fe-jointed ZBNNRs become half-metallic regardless of the ribbon width. The magnetism of both structures mainly stems from the Fe atoms. It is found that the self-metallicity of the Fe-jointed ZBNNRs results from the strong interaction between the 3d orbitals of Fe atoms and the 2p orbitals of N atoms. The stability of the Fe-jointed ZBNNRs under room temperature has been confirmed by molecular dynamics simulation. This kind of half-metal property means a selectivity for the two different electrons, it can be applied to spintronics devices. Other transition-metal jointed ZBNNRs are also studied, which can be metals, half-metals or semiconductors with different ground states.

[1]  Mingwen Zhao,et al.  Adsorption and diffusion of gold adatoms on boron nitride nanoribbons: A first-principles study , 2012 .

[2]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[3]  Andre K. Geim,et al.  The rise of graphene. , 2007, Nature materials.

[4]  张志勇,et al.  Electronic structures of an （8, 0） boron nitride/carbon nanotube heterojunction , 2010 .

[5]  Wei‐Qing Huang,et al.  Spin and band-gap engineering in zigzag graphene nanoribbons with methylene group , 2014 .

[6]  Wei Chen,et al.  Hydrogenation: a simple approach to realize semiconductor-half-metal-metal transition in boron nitride nanoribbons. , 2010, Journal of the American Chemical Society.

[7]  Y. Kawazoe,et al.  Electronic and magnetic properties of boron nitride nanoribbons with square–octagon (4 | 8) line defects , 2014, Nanotechnology.

[8]  Yan Wang,et al.  Interedge magnetic coupling in transition-metal terminated graphene nanoribbons , 2010, 1011.6356.

[9]  Wanlin Guo,et al.  "White graphenes": boron nitride nanoribbons via boron nitride nanotube unwrapping. , 2010, Nano letters.

[10]  C. Stampfer,et al.  Energy gaps in etched graphene nanoribbons. , 2008, Physical review letters.

[11]  J. Tour,et al.  Longitudinal splitting of boron nitride nanotubes for the facile synthesis of high quality boron nitride nanoribbons. , 2011, Nano letters.

[12]  An Liping,et al.  First-principles study on transport properties of zigzag graphene nanoribbon with different spin-configurations , 2011 .

[13]  Xiao-Fei Li,et al.  Rectification induced in N2AA-doped armchair graphene nanoribbon device , 2014 .

[14]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[15]  Shyam Kattel.  Magnetic properties of 3d transition metals and nitrogen functionalized armchair graphene nanoribbon , 2013 .

[16]  Jeroen van den Brink,et al.  Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations , 2007 .

[17]  An Liping,et al.  Electronic structures and transport properties of BN nanodot superlattices of armchair graphene nanoribbons , 2011 .

[18]  S. Louie,et al.  Magnetic edge-state excitons in zigzag graphene nanoribbons. , 2008, Physical review letters.

[19]  Zhansheng Lu,et al.  First-principles studies of Fe atoms adsorption on hydrogen-terminated boron nitride nanoribbons , 2013 .

[20]  V. Barone,et al.  Magnetic boron nitride nanoribbons with tunable electronic properties. , 2008, Nano letters.

[21]  Jing Zhou,et al.  Magnetic Properties of Fully Bare and Half-Bare Boron Nitride Nanoribbons , 2009 .

[22]  Qiang Sun,et al.  Electronic and magnetic properties of a BN sheet decorated with hydrogen and fluorine , 2009, 0910.5287.

[23]  Yanli Wang,et al.  The stabilities of boron nitride nanoribbons with different hydrogen-terminated edges , 2009 .

[24]  C. Cao,et al.  Electronic transport properties on transition-metal terminated zigzag graphene nanoribbons , 2012 .

[25]  Cheol-Hwan Park,et al.  Energy gaps and stark effect in boron nitride nanoribbons. , 2008, Nano letters.

[26]  Mehmet Topsakal,et al.  First-principles study of two- and one-dimensional honeycomb structures of boron nitride , 2008, 0812.4454.

[27]  Sean C. Smith,et al.  First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon , 2007 .

[28]  Yanli Wang,et al.  Electronic structures of Fe-terminated armchair boron nitride nanoribbons , 2011 .

[29]  H. Dai,et al.  Chemically Derived, Ultrasmooth Graphene Nanoribbon Semiconductors , 2008, Science.

[30]  V. Ji,et al.  Structural, electronic and magnetic properties of the Si chains doped zigzag AlN nanoribbons , 2015 .

[31]  A. Geim,et al.  Two-dimensional gas of massless Dirac fermions in graphene , 2005, Nature.

[32]  B. Gu,et al.  Half metallicity along the edge of zigzag boron nitride nanoribbons , 2008 .

[33]  Zhongfang Chen,et al.  Electronic Structure and Reactivity of Boron Nitride Nanoribbons with Stone-Wales Defects. , 2009, Journal of chemical theory and computation.