scholarly journals First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO

2015 ◽  
Vol 31 (7) ◽  
pp. 1302-1308 ◽  
Author(s):  
YUAN Jun-Hui ◽  
◽  
GAO Bo ◽  
WANG Wen ◽  
WANG Jia-Fu
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Zno ◽  
Co Doped

First-principles calculations of electronic structure and optical properties of Be-doped ZnO monolayer

2017 ◽  
Vol 179 (1) ◽  
pp. 84-94 ◽  
Author(s):  
Zhaohui Luan ◽  
Dan Sun ◽  
Changlong Tan ◽  
Xiaohua Tian ◽  
Yuewu Huang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Zno

The Electronic Structure and Optical Properties of Co,C Co-Doped AlN Nanosheet

2016 ◽  
Vol 852 ◽  
pp. 385-389
Author(s):  
Bao Jun Huang ◽  
Yi Zhou ◽  
Pei Ji Wang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Electron Transition ◽  
Low Energy ◽  
Infrared Range ◽  
First Principles Calculations ◽  
Impurity Bands ◽  
Large Improvement ◽  
Co Doped

The electronic structure, band structure and optical properties of Co,C co-doped AlN are investigated by first-principles calculations. The calculated results show that some impurity bands emerge near the Fermi level, and the degree of hybridization becomes stronger for Co 3d states and Al 3s states. Which indicates that the electron transition become more active from valence band to conduction band and the electrical conductivity is enhanced. Compared with intrinsic AlN, the optical properties of co-doped AlN improves a lot. There emerge some new peaks in the low energy region and the absorption coefficient, reflectivity and refractive index has large improvement in visible and infrared range.

Electronic structure and optical properties of anion-doped monoclinic NaTaO3 by first-principles calculations

2020 ◽  
Vol 98 (3) ◽  
pp. 233-238 ◽  
Author(s):  
Ji Zhang ◽  
Deming Zhang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
Band Gaps ◽  
Visible Range ◽  
First Principles Calculations ◽  
Substitutional Doping ◽  
Co Doped

First-principles density function theory calculations have been performed on the electronic structure and optical properties of mono-doped and co-doped monoclinic NaTaO3 systems. Doping of certain nonmetal ions (N, C, S, and P) and certain co-dopant pairs (C–N, S–N, P–N, and S–P) is investigated. Our calculations show that substitutional doping of C at a Na site, N at an O site, S at a Na site, and P at a Ta site require smaller formation energy based on the optimized structures of doped NaTaO3. In the case of mono-doped NaTaO3, the results indicate that the band gaps were all narrowed resulting in redshift of the absorption edge. However, for C–N, S–N, P–N, and S–P co-doped systems, though the band gap broadened, the appearance of mid-gap and movement of conduction band minimum (CBM) to Fermi energy led to absorption in the visible range. On the basis of the calculated results on nonmetal doped NaTaO3, we theoretically predicted that mono-doped NaTaO3 is more suitable for photocatalysts of water splitting.

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