The electronic structure and optical properties of Lu-doped ZnO nanotubes

2015 Global Conference on Polymer and Composite Materials

材料科学;化学

Wu, Y.^1 ; Zheng, S.K.^1

College of Electronic and Informational Engineering, Hebei University, Baoding

071002, China^1

关键词: Catalytic oxidation activity;    Density of state;    Density-functional methods;    Electronic band structure;    Electronic structure and optical properties;    Generalized gradient approximations;    Semiconductor-type;    Single-walled;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/87/1/012050/pdf
DOI  :  10.1088/1757-899X/87/1/012050

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

The electronic band structures, density of states, and optical properities of pure and Lu-doped zigzag single-walled (6, 0) ZnO nanotubes (SWZONT) were studied using the density functional method whithin generalized gradient approximation. For the pure SWZONT system, the Fermi level locates at the valence band maxmum, while it deviates to the conduction band, and exhibits metal-like charicteristics after the Lu atom is introduced into the system. The Lu-doped SWZONT system is stable, and the semiconductor type (N type) is enhanced. Additionally, the catalytic oxidation activity was improved. The optical properties indicate that the Lu-doped SWZONT materials can be applied to UV optoelectronic devices.