Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials from First Principles
Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials from First Principles
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DOI：
10.1021/jp205847u
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发表时间：
2011-08
影响因子：
3.7
通讯作者：
Jinxia Liang;Shaobin Tang;Z. Cao
中科院分区：
文献类型：
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作者：
Jinxia Liang;Shaobin Tang;Z. Cao
采用第一性原理密度泛函方法研究了B2CN片和单壁B2CN纳米管的结构、电子和光学性质。通过将平面低能B2CN纳米片沿着不同的手性矢量卷起，构建了四种锯齿形和扶手椅形的B2CN纳米管。计算结果表明，富硼B2CN纳米管的结构和电子性质强烈依赖于其尺寸和手性。锯齿形和扶手椅形的B2CN纳米管直径较小，一般为半导体结构，其禁带宽度随管径的增大而减小。当管径足够大时，这四种纳米管都可能产生从半导体到金属的电子行为转变。由于B、C和N原子之间的电子亲合势差异，在B2CN纳米结构中存在明显的从B到C和N原子的电荷转移。预测的介电和光学性质表明，锯齿形和扶手椅型B2CN纳米粒子具有良好的介电和光学性能。
The structures and electronic and optical properties of B2CN sheet and single-walled B2CN nanotubes were investigated by the first-principles density functional calculations. By rolling up the planar low-energy B2CN nanosheets along various chiral vectors, four types of zigzag and armchair B2CN nanotubes were constructed. The present calculations show that the structural and electronic properties of B-rich B2CN nanotubes strongly depend on their sizes and chiralities. The zigzag and armchair B2CN nanotubes with the small diameter generally are semiconductors, and their band gaps decrease as the tube-radius increases. When the diameter of tubes is large enough, the four kinds of nanotubes may produce the electronic behavior transitions from semiconductor to metal. Owing to the electronic affinity difference among B, C, and N atoms, there are remarkable charge transfers from B to C and N atoms in B2CN nanostructures. The predicted dielectric and optical properties show that the zigzag and armchair B2CN nano...