Liang Zhaofeng, Wang Yao, Hua Chenqiang, Xiao Chengcheng, Chen Miaogen, Jiang Zheng, Tai Renzhong, Lu Yunhao, Song Fei
Department of Physics, Zhejiang University, Hangzhou, 310027, P. R. China.
Nanoscale. 2019 Aug 1;11(30):14134-14140. doi: 10.1039/c9nr04112e.
The structural stability and electronic properties of monolayer and bilayer tellurium nanoribbons (TNRs) with different edge structures have been systematically investigated by means of first-principles calculations, revealing that the stability of both monolayer and bilayer TNRs largely rely on their width. Regardless of width, tip TNRs are metallic, while notch TNRs are p-type-like conductors. Interestingly, both mono- and bi-layer chain TNRs exhibit a semiconductor-to-metal transition as the width increases. The electronic structures of tip and notch TNRs are mainly determined by atomic reconstruction and the unsaturated electronic states on the edges. For chain TNRs, the origin of the semiconductor-to-metal transition can be attributed to the spontaneous in-plane electronic polarization across the ribbon. Our work reveals diverse electronic properties of one-dimensional elemental tellurium nanostructures, which considerably extend the potential applications of tellurene-based materials in nanodevices.
通过第一性原理计算系统地研究了具有不同边缘结构的单层和双层碲纳米带（TNRs）的结构稳定性和电子性质，结果表明单层和双层TNRs的稳定性很大程度上取决于它们的宽度。无论宽度如何，尖端TNRs是金属性的，而缺口TNRs是类p型导体。有趣的是，随着宽度增加，单层和双层链状TNRs均呈现半导体到金属的转变。尖端和缺口TNRs的电子结构主要由原子重构和边缘上的不饱和电子态决定。对于链状TNRs，半导体到金属转变的起源可归因于沿纳米带的自发面内电子极化。我们的工作揭示了一维元素碲纳米结构的多样电子性质，这极大地扩展了碲烯基材料在纳米器件中的潜在应用。
