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First-principles study of half-metallicity in semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets.

Ding Y, Wang Y, Ni J, Shi L, Shi S, Li C, Tang W - Nanoscale Res Lett (2011)

Bottom Line: On the other hand, boron atoms weaken the magnetic moments of nearby carbon atoms and act as holes doped in the sheets.It induces the down shift of the Fermi level and the half-metallicity in semi-hydrogenated sheets.Our studies demonstrate that the semi-hydrogenation is an effective route to achieve half-metallicity in the boron-carbon systems.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics, Hangzhou Normal University, Hangzhou, Zhejiang 310036, People's Republic of China. dingyi2001@tsinghua.org.cn.

ABSTRACT
Using first principles calculations, we investigate the electronic structures of semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets. We find that all the semi-hydrogenated boron-carbon sheets exhibit half-metallic behaviors. The magnetism originates from the non-bonding pz orbitals of carbon atoms, which cause the flat bands to satisfy the Stoner criterion. On the other hand, boron atoms weaken the magnetic moments of nearby carbon atoms and act as holes doped in the sheets. It induces the down shift of the Fermi level and the half-metallicity in semi-hydrogenated sheets. Our studies demonstrate that the semi-hydrogenation is an effective route to achieve half-metallicity in the boron-carbon systems.

No MeSH data available.


The electronic structures of the H-BC3 sheet. (a) The spin density distribution, (b) the total and partial DOSs, (c) the total DOS with different XC functionals of the H-BC3 sheet. The Fermi level is indicated as the line at E = 0 eV.
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Figure 2: The electronic structures of the H-BC3 sheet. (a) The spin density distribution, (b) the total and partial DOSs, (c) the total DOS with different XC functionals of the H-BC3 sheet. The Fermi level is indicated as the line at E = 0 eV.

Mentions: The band structure of the H-BC3 sheet is shown in Figure 1d. Different from the semiconducting graphone, the H-BC3 sheet exhibits a half-metallic character. There are two at bands crossing the Fermi level for the spin-up electrons. On the other hand, for the spin-down electrons, it opens a band gap of 1.76 eV. The half-metal gap, defined as the difference between the Fermi level and topmost occupied spin-down band, is 1.18 eV for the H-BC3 sheet. We have also checked the half-metallicity of the H-BC3 sheet with different XC functionals. Figure 2 displays the calculated densities of states (DOSs) by the Ceperly-Alder functional form of the local density approximation and the hybrid XC functional of Heyd-Scuseria-Ernzerhof. Both calculations confirm the half-metallic behavior of the H-BC3 sheet.


First-principles study of half-metallicity in semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets.

Ding Y, Wang Y, Ni J, Shi L, Shi S, Li C, Tang W - Nanoscale Res Lett (2011)

The electronic structures of the H-BC3 sheet. (a) The spin density distribution, (b) the total and partial DOSs, (c) the total DOS with different XC functionals of the H-BC3 sheet. The Fermi level is indicated as the line at E = 0 eV.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3211247&req=5

Figure 2: The electronic structures of the H-BC3 sheet. (a) The spin density distribution, (b) the total and partial DOSs, (c) the total DOS with different XC functionals of the H-BC3 sheet. The Fermi level is indicated as the line at E = 0 eV.
Mentions: The band structure of the H-BC3 sheet is shown in Figure 1d. Different from the semiconducting graphone, the H-BC3 sheet exhibits a half-metallic character. There are two at bands crossing the Fermi level for the spin-up electrons. On the other hand, for the spin-down electrons, it opens a band gap of 1.76 eV. The half-metal gap, defined as the difference between the Fermi level and topmost occupied spin-down band, is 1.18 eV for the H-BC3 sheet. We have also checked the half-metallicity of the H-BC3 sheet with different XC functionals. Figure 2 displays the calculated densities of states (DOSs) by the Ceperly-Alder functional form of the local density approximation and the hybrid XC functional of Heyd-Scuseria-Ernzerhof. Both calculations confirm the half-metallic behavior of the H-BC3 sheet.

Bottom Line: On the other hand, boron atoms weaken the magnetic moments of nearby carbon atoms and act as holes doped in the sheets.It induces the down shift of the Fermi level and the half-metallicity in semi-hydrogenated sheets.Our studies demonstrate that the semi-hydrogenation is an effective route to achieve half-metallicity in the boron-carbon systems.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Physics, Hangzhou Normal University, Hangzhou, Zhejiang 310036, People's Republic of China. dingyi2001@tsinghua.org.cn.

ABSTRACT
Using first principles calculations, we investigate the electronic structures of semi-hydrogenated BC3, BC5, BC7, and B-doped graphone sheets. We find that all the semi-hydrogenated boron-carbon sheets exhibit half-metallic behaviors. The magnetism originates from the non-bonding pz orbitals of carbon atoms, which cause the flat bands to satisfy the Stoner criterion. On the other hand, boron atoms weaken the magnetic moments of nearby carbon atoms and act as holes doped in the sheets. It induces the down shift of the Fermi level and the half-metallicity in semi-hydrogenated sheets. Our studies demonstrate that the semi-hydrogenation is an effective route to achieve half-metallicity in the boron-carbon systems.

No MeSH data available.