First-principle calculation of the electronic structures and optical properties of the metallic and nonmetallic elements-doped ZnO on the basis of photocatalysis

2019 ◽  
Vol 555 ◽  
pp. 53-60 ◽  
Author(s):  
Chang Feng ◽  
Zhuoyuan Chen ◽  
Weibing Li ◽  
Fan Zhang ◽  
Xiangbo Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Doped Zno

The Electronic Structures and Ferromagnetism of Cu-Doped ZnO: the First-Principle Calculation Study

2017 ◽  
Vol 31 (7) ◽  
pp. 2103-2110 ◽  
Author(s):  
Feng-chun Pan ◽  
Xue-ling Lin ◽  
Juan Li ◽  
Ling Ma ◽  
Liang-cai Ma ◽  
...  
Keyword(s):  
Electronic Structures ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Doped Zno

scholarly journals Electronic Structure and Optical Properties of Co and Fe Doped ZnO

2016 ◽  
Vol 43 ◽  
pp. 23-28 ◽  
Author(s):  
Chun Ping Li ◽  
Ge Gao ◽  
Xin Chen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Functional Theory ◽  
Doped Zno ◽  
Pseudo Potential ◽  
Co Doped

First-principle ultrasoft pseudo potential approach of the plane wave based on density functional theory (DFT) has been used for studying the electronic characterization and optical properties of ZnO and Fe, Co doped ZnO. The results show that the doping impurities change the lattice parameters a little, but bring more changes in the electronic structures. The band gaps are broadened by doping, and the Fermi level accesses to the conduction band which will lead the system to show the character of metallic properties. The dielectric function and absorption peaks are identified and the changes compared to pure ZnO are analyzed in detail.

First Principle Calculation of Electronic Structure and Optical Properties of ZnNb2-xTaxO6 (x=0-2.0)

2020 ◽  
Vol 41 (1) ◽  
pp. 38-47
Author(s):  
闫宇星 YAN Yu-xing ◽  
汪 帆 WANG Fan ◽  
李付绍 LI Fu-shao ◽  
张珏璇 ZHANG Jue-xuan ◽  
王红成 WANG Hong-chen ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

The electronic structures and ferromagnetism of Fe-doped GaSb: The first-principle calculation study

2017 ◽  
Vol 521 ◽  
pp. 371-375 ◽  
Author(s):  
Xue-ling Lin ◽  
Cao-ping Niu ◽  
Feng-chun Pan ◽  
Huan-ming Chen ◽  
Xu-ming Wang
Keyword(s):  
Electronic Structures ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation

The Electronic Structures and Magnetic Properties of Un-doped In2O3: the First-Principle Calculation

2016 ◽  
Vol 29 (6) ◽  
pp. 1533-1537 ◽  
Author(s):  
Xue-ling Lin ◽  
Zhi-peng Chen ◽  
Hua Gao ◽  
Feng-chun Pan ◽  
Xu-ming Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structures ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation
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