C-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations
C-BN Single-Walled Nanotubes from Hybrid Connection of BN/C Nanoribbons: Prediction by ab initio Density Functional Calculations
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DOI：
10.1021/ja809053x
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发表时间：
2009-02-11
影响因子：
15
通讯作者：
Smitht, Sean C.
中科院分区：
文献类型：
--
作者：
Du, Aijun;Chen, Ying;Smitht, Sean C.
通过从头算密度泛函计算和分子动力学模拟，我们首次证明了C-0.5（BN）（0.5）扶手椅型单等待纳米管（NT）是一种无带隙半导体，并且可以通过石墨烯/BN纳米带（GNR/BNNR）的杂化连接在室温下自发形成.通过GNR/BNNR的混合连接直接合成扶手椅型C-0.5（BN）（0.5）被预测为在热力学和动力学上都是稳定的。这种新型扶手椅型C-0.5（BN）（0.5）NTs具有增强的电导，如在GNRs中观察到的。此外，锯齿形C-0.5（BN）（0.5）单壁碳纳米管是窄带隙半导体，其可能具有潜在的发光应用。鉴于最近的实验进展和GNRs和BNNR合成中的控制程度的提高，我们的结果突出了合成新型特定类型的C-0.5（BN）（0.5）纳米管（无间隙或窄直接带隙半导体）的有趣途径，在基于BNC的纳米器件中具有潜在的重要应用。
We demonstrated for the first time by ab initio density functional calculation and molecular dynamics simulation that C-0.5(BN)(0.5) armchair single-waited nanotubes (NT) are gapless semiconductors and can be spontaneously formed via the hybrid connection of graphene/BN Nanoribbons (GNR/BNNR) at room temperature. The direct synthesis of armchair C-0.5(BN)(0.5) via the hybrid connection of GNR/BNNR is predicted to be both thermodynamically and dynamically stable. Such novel armchair C-0.5(BN)(0.5) NTs possess enhanced conductance as that observed in GNRs. Additionally, the zigzag C-0.5(BN)(0.5) SWNTs are narrow band gap semiconductors, which may have potential application for light emission. In light of recent experimental progress and the enhanced degree of control in the synthesis of GNRs and BNNR, our results highlight an interesting avenue for synthesizing a novel specific type of C-0.5(BN)(0.5) nanotube (gapless or narrow direct gap semiconductor), with potentially important applications in BNC-based nanodevices.