Strain effects on the electronic and transport properties of TiO2 nanotubes
Strain effects on the electronic and transport properties of TiO2 nanotubes
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应变对 TiO2 纳米管电子和输运性能的影响
DOI：
10.1039/c6ra13427k
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发表时间：
2016-08
期刊：
影响因子：
3.9
通讯作者：
Li, Youyong
中科院分区：
文献类型：
--
作者：
Yu, Xiaohui;Dong, Huilong;Wang, Lu;Li, Youyong
二氧化钛纳米管是用于光催化、太阳能电池和锂离子电池的有前景的材料。利用第一性原理计算，我们发现应变是改善二氧化钛纳米管的电子特性和传输特性的一种有效方式。
TiO2 nanotubes are promising materials for photocatalysis, solar cells and lithium ion batteries. Using first-principles calculations, we found that strain is an efficient way to improve the electronic properties and transport properties of TiO2 nanotubes. For our modeled nanotubes, the armchair (12,12) nanotube shows a higher Young's modulus and Poisson ratio than its zigzag counterpart (12,0) nanotube due to the different orientations of Ti–O bond topologies. An increase in axial compressive strain leads to a progressive decrease in the band gap for the armchair nanotube. Moreover, there is an indirect-to-direct band gap transition at a compressive strain of about 6% in the (12,12) nanotube. For both armchair and zigzag nanotubes, holes uniformly have a larger effective mass than electrons, in addition to the (12,0) TiO2 nanotube with compressive strain. It is found that the hole mobility is higher than its electron counterpart for the (12,12) nanotube, whereas the electron mobility is higher than its hole counterpart for the (12,0) nanotube with compressive strain. Our results highlight the tunable electron transport properties of TiO2 nanotubes that are promising for interesting applications in optoelectronic applications.
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