首页> 中文会议>第三届国际信息技术与管理科学学术研讨会 >The Structure, Bandgap and Electronic Density States of Single-Wall ZnO Nanotube Calculated by First-Principles

The Structure, Bandgap and Electronic Density States of Single-Wall ZnO Nanotube Calculated by First-Principles

摘要

we used computer to calculate the structure, bandgap and electronic density states of single-wallnanotube. We compared the correspond properties of nanotube and bulk material. We found that the bondlength decreased from 0.1973 nm to 0.1917 nm. The angle between the chemical bond changed from110.860 to 95.520 or 114.980. The changes of bond length and angle influence the properties of Zn0 nano-tube. From the calculation of bandgap, they were all the direct bandgap. The calculated results showed thatthe bandgap of Zn0 nanotube was 1.965 eV while the band gap of bulk Zn0 was 0.735 eV. The bandgapresults showed that Zn0 nanotube was more suitable for blue optical devices than Zn0 bulk material. Theelectronic density states of Zn0 nanotube mainly concentrated at the Fermi energy, the conductivity of Zn0was better than Zn0 bulk material. The better conductivity enhanced the field emission of Zn0 nanotube inan electronic field. Our calculation illustrated that the peaks of absorption coefficient located at 7.9 eV,which may come from the electronic transition from O2ptoZn3d.

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