Computational designing of graphitic silicon carbide and its tubular forms
Computational designing of graphitic silicon carbide and its tubular forms
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DOI：
10.1063/1.1445474
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发表时间：
2002-01
影响因子：
4
通讯作者：
Y. Miyamoto;B. Yu
中科院分区：
文献类型：
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作者：
Y. Miyamoto;B. Yu
通过采用密度泛函理论计算，我们预测石墨和管状形式的碳化硅（SiC），并提出了他们的合成。计算结果表明，采用极端空穴注入技术可以合成亚稳SiC管[J. M. Schon，Ch. Kloc和B。Batlogg，Nature（伦敦）406，702（2000）; 408，549（2000）]。这种方法与使用碳纳米管作为成核种子来合成新的管状形式的想法相反。此外，SiC纳米管的应变能低于碳纳米管。根据螺旋度的不同，计算出的SiC管的带隙可以是直接的，也可以是间接的。我们期望直接带隙的SiC管可以应用于具有强振荡强度的纳米级光电子器件。
By employing density-functional theory calculations we predict graphitic and tubular forms of silicon carbide (SiC) and proposes their synthesis. The present calculations suggest that the metastable SiC tubes can be synthesized by using a technique of extreme hole injection [J. M. Schon, Ch. Kloc, and B. Batlogg, Nature (London) 406, 702 (2000); 408, 549 (2000)]. This method is in contrast to the idea to synthesize new-tubular forms with a usage of a carbon nanotube as nucleation seed. Furthermore, the strain energies of SiC nanotubes are lower than those of the carbon nanotubes. The calculated band gaps of the investigated SiC tubes are either direct or indirect depending on the helicities. We expect that the SiC tubes with direct band gaps can be applied as nanoscale optoelectronics devices with strong oscillator strengths.