scholarly journals Adjusting the band structure and defects of ZnO quantum dots via tin doping

RSC Advances ◽  
2017 ◽  
Vol 7 (19) ◽  
pp. 11345-11354 ◽  
Author(s):  
Weimin Yang ◽  
Bing Zhang ◽  
Qitu Zhang ◽  
Lixi Wang ◽  
Bo Song ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Band Structure ◽  
Density Functional ◽  
Band Structures ◽  
Functional Theory ◽  
Doped Zno ◽  
Zno Quantum Dots

The structures and band structures of Sn doped ZnO were investigated by density functional theory as well as experiment.

Effect of Al Excess on the Band Structure of ZnO Using Density Functional Theory

2016 ◽  
Vol 857 ◽  
pp. 106-110
Author(s):  
J.H. Lim ◽  
Cheow Keat Yeoh ◽  
Abdullah Chik ◽  
Pei Leng Teh
Keyword(s):  
Electrical Conductivity ◽  
Density Functional Theory ◽  
Band Structure ◽  
Band Gap ◽  
Density Functional ◽  
Band Structure Calculation ◽  
Al Doping ◽  
Electronic Band ◽  
Functional Theory ◽  
Doped Zno

The effect of Al doping to the band structure of ZnO was studied in this paper. The electronic band structure of Al doped ZnO was determined by using first-principles based on density functional theory. ABINIT was used to perform the band structure calculation. The calculated band structure of ZnO and Al doped ZnO shows that ZnO is a direct band gap semiconductor. The band structure become narrow with Al doping compared pure ZnO. With Al doping, the band gap of ZnO (0.749 eV) become smaller as the concentration Al doping increased to 4wt% (0.551 eV). The electrical conductivity of Al doped ZnO was studied as a references value for the band gap. The electrical conductivity of ZnO (8.21 S/cm) was enhanced with Al doping increased to 4wt% (71.87 S/cm).

Surface-dependent band structure variations and bond-level deviations of Cu2O

2021 ◽  
Author(s):  
Chih Shan Tan ◽  
Michael H. Huang
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Dft Calculations ◽  
Density Functional ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Electronic Band Structures

Density functional theory (DFT) calculations have been performed on 1 to 9 layers of Cu2O (100), (111), and (110) planes to further understand the electronic band structures and the origin...

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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