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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-BC5 and H-BC7 sheets. (Color online) The structures, energy bands, and DOSs of (a,c,e) the H-BC5 and (b,d,f) the H-BC7 sheets. The calculated units are delineated by dotted lines, and the spin density distributions are shown in (a,b). The Fermi level is indicated as the line at E = 0 eV.
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Figure 3: The electronic structures of the H-BC5 and H-BC7 sheets. (Color online) The structures, energy bands, and DOSs of (a,c,e) the H-BC5 and (b,d,f) the H-BC7 sheets. The calculated units are delineated by dotted lines, and the spin density distributions are shown in (a,b). The Fermi level is indicated as the line at E = 0 eV.

Mentions: More interestingly, the half-metallicity appears not only in the H-BC3 sheet, but also in other semi-hydrogenated boron-carbon sheets. Figure 3 shows the electronic structures of the H-BC5 and H-BC7 sheets. The magnetism is also mainly localized at the Cα atoms of those sheets. In the H-BC5 sheet, the Cα atom has a magnetic moment of 0.31μB. On the other hand, in the H-BC7 sheet, the atomic magnetic moments become 0.34 and 0.72μB. The two values correspond, respectively, to the Cα atoms with and without neighboring boron atoms. Both the H-BC5 and H-BC7 sheets are half-metals, the half-metal gaps of which are 1.12 and 1.50 eV, respectively. To model the B-doped graphone sheet, one C atom is replaced by the B atom in a 4 × 4 unit cell, yielding a B-doped concentration of 3.125%. Figure 4a displays that the doped boron atom weakens the magnetism of three neighboring Cα atoms. Comparing with the prefect graphone sheet, the total magnetic moment is reduced by 2μB after boron doping. The B-doped graphone sheet also presents a half-metallic behavior as shown in Figure 4b.


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-BC5 and H-BC7 sheets. (Color online) The structures, energy bands, and DOSs of (a,c,e) the H-BC5 and (b,d,f) the H-BC7 sheets. The calculated units are delineated by dotted lines, and the spin density distributions are shown in (a,b). 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 3: The electronic structures of the H-BC5 and H-BC7 sheets. (Color online) The structures, energy bands, and DOSs of (a,c,e) the H-BC5 and (b,d,f) the H-BC7 sheets. The calculated units are delineated by dotted lines, and the spin density distributions are shown in (a,b). The Fermi level is indicated as the line at E = 0 eV.
Mentions: More interestingly, the half-metallicity appears not only in the H-BC3 sheet, but also in other semi-hydrogenated boron-carbon sheets. Figure 3 shows the electronic structures of the H-BC5 and H-BC7 sheets. The magnetism is also mainly localized at the Cα atoms of those sheets. In the H-BC5 sheet, the Cα atom has a magnetic moment of 0.31μB. On the other hand, in the H-BC7 sheet, the atomic magnetic moments become 0.34 and 0.72μB. The two values correspond, respectively, to the Cα atoms with and without neighboring boron atoms. Both the H-BC5 and H-BC7 sheets are half-metals, the half-metal gaps of which are 1.12 and 1.50 eV, respectively. To model the B-doped graphone sheet, one C atom is replaced by the B atom in a 4 × 4 unit cell, yielding a B-doped concentration of 3.125%. Figure 4a displays that the doped boron atom weakens the magnetism of three neighboring Cα atoms. Comparing with the prefect graphone sheet, the total magnetic moment is reduced by 2μB after boron doping. The B-doped graphone sheet also presents a half-metallic behavior as shown in Figure 4b.

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.