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Enhanced half-metallicity in edge-oxidized zigzag graphene nanoribbons

机译：边缘氧化之字形石墨烯纳米带的增强的半金属性

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摘要

We present a comprehensive theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, lactone, ketone, and ether groups. Using screened exchange density functional theory, we show that these oxidized ribbons are more stable than hydrogen-terminated nanoribbons except for the case of the etheric groups. The stable oxidized configurations maintain a spin-polarized ground state with antiferromagnetic ordering localized at the edges, similar to the fully hydrogenated counterparts. More important, edge oxidation is found to lower the onset electric field required to induce half-metallic behavior and extend the overall field range at which the systems remain half-metallic. Once the half-metallic state is reached, further increase of the external electric field intensity produces a rapid decrease in the spin magnetization up to a point where the magnetization is quenched completely. Finally, we find that oxygen-containing edge groups have a minor effect on the energy difference between the antiferromagnetic ground state and the above-lying ferromagnetic state.
机译：我们对边缘氧化的之字形石墨烯纳米带的电子性质和相对稳定性进行全面的理论研究。考虑的氧化方案包括羟基，内酯，酮和醚基。使用筛选的交换密度泛函理论，我们表明这些氧化的带比氢封端的纳米带更稳定，除了醚基的情况。稳定的氧化构型保持自旋极化基态，反铁磁有序位于边缘，类似于完全氢化的对应物。更重要的是，发现边缘氧化可降低诱导半金属行为所需的起始电场，并扩展系统保持半金属状态的整个电场范围。一旦达到半金属状态，外部电场强度的进一步增加将使自旋磁化强度迅速降低，直至磁化完全淬灭为止。最后，我们发现含氧边缘基团对反铁磁基态与上面的铁磁态之间的能量差影响较小。

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