First-principle study of electronic structures and optical properties of chromium and carbon co-doped anatase TiO2

2016 ◽  
Vol 42 (12) ◽  
pp. 13900-13908 ◽  
Author(s):  
H.X. Zhu ◽  
J.–M. Liu
Keyword(s):  
Optical Properties ◽  
Electronic Structures ◽  
Anatase Tio2 ◽  
First Principle ◽  
Co Doped

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 studies of the magnetism and optical properties of (Sc, Y)-codoped anatase TiO2 (101) surface

2019 ◽  
Vol 383 (23) ◽  
pp. 2679-2684 ◽  
Author(s):  
Dongxiang Li ◽  
Ruiqin Li ◽  
Xinmao Qin ◽  
Wanjun Yan
Keyword(s):  
Optical Properties ◽  
Anatase Tio2 ◽  
First Principle
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