Electronic Structures and Optical Properties of p-Type/n-Type Polymer Blends: Density Functional Theory Study

2020 ◽  
Vol 124 (17) ◽  
pp. 9203-9214 ◽  
Author(s):  
Sarbani Ghosh ◽  
Magnus Berggren ◽  
Igor Zozoulenko
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Polymer Blends ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
P Type

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.

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