Yang Chao, Xie Yuee, Liu Li-Min, Chen Yuanping
Department of Physics, Xiangtan University, Xiangtan 411105, Hunan, China.
Phys Chem Chem Phys. 2015 May 7;17(17):11211-6. doi: 10.1039/c4cp06107a.
Three single-layer tetragonal silicon carbides (SiCs), termed as T1, T2 and T3, are proposed by density functional theory (DFT) computations. Although the three structures have the same topological geometry, they show versatile electronic properties from a semiconductor (T1), a semimetal (T2) to a metal (T3). The versatile properties originate from the rich bonds between Si and C atoms. The nanoribbons of the three SiCs also show interesting electronic properties. Especially, T1 nanoribbons possess exotic edge states, where electrons only distribute on one edge's silicon or carbon atoms. The band gaps of the T1 nanoribbons are constant because of no interaction between the edge states.
密度泛函理论（DFT）计算提出了三种单层四方碳化硅（SiC），分别称为T1、T2和T3。尽管这三种结构具有相同的拓扑几何形状，但它们展现出从半导体（T1）、半金属（T2）到金属（T3）的多种电子性质。这些多样的性质源于硅（Si）和碳（C）原子之间丰富的键合。这三种SiC的纳米带也表现出有趣的电子性质。特别是，T1纳米带具有奇特的边缘态，电子仅分布在一条边缘的硅或碳原子上。由于边缘态之间没有相互作用，T1纳米带的带隙是恒定的。
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