First principle study of structural stability, electronic structure and optical properties of Ga doped ZnO with different concentrations

Using first-principle calculations, the geometrical structure, the electronic and optical properties of Ag-doped ZnO(0001) surface have been investigated. We found that Ag-doped ZnO(0001) surface is more easily formed on the first layer. On the other hand, the doped surface has gradually become an equipotential body, showing obvious metallic characteristics. We found that a new peak appeared in the low energy region after Ag doping, which was mainly due to the electron transition between the two orbital levels of Ag-4d and O-2p.

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Structural stability, electronic structure, mechanical and optical properties of MAX phase ternary Mo2Ga2C, Mo2GaC and Mo3GaC2 carbides

Journal of Materials Research and Technology ◽

10.1016/j.jmrt.2021.06.079 ◽

2021 ◽

Author(s):

Muhammad Nadeem ◽

Muhammad Haseeb ◽

Altaf Hussain ◽

A. Javed ◽

Muhammad Amir Rafiq ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Structural Stability ◽

Max Phase

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Electronic structure and optical properties of iron based chalcogenide FeX2 (X = S, Se, Te) for photovoltaic applications: a first principle study

Indian Journal of Physics ◽

10.1007/s12648-017-1046-7 ◽

2017 ◽

Vol 91 (11) ◽

pp. 1339-1344 ◽

Cited By ~ 8

Author(s):

Anima Ghosh ◽

R. Thangavel

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principle ◽

Photovoltaic Applications ◽

Iron Based

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Electronic Structure and Optical Properties of Antimony-Doped SnO 2 from First-Principle Study

Communications in Theoretical Physics ◽

10.1088/0253-6102/57/1/22 ◽

2012 ◽

Vol 57 (1) ◽

pp. 145-150 ◽

Cited By ~ 14

Author(s):

Peng-Fei Lu ◽

Yue Shen ◽

Zhong-Yuan Yu ◽

Long Zhao ◽

Qiong-Yao Li ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principle

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Electronic Structure and Optical Properties of Co and Fe Doped ZnO

Journal of Nano Research ◽

10.4028/www.scientific.net/jnanor.43.23 ◽

2016 ◽

Vol 43 ◽

pp. 23-28 ◽

Cited By ~ 1

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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First Principles Calculation of Geometrical and Electronic Structure of Semiconductor Fe1-xMnxSi2

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.213.483 ◽

2011 ◽

Vol 213 ◽

pp. 483-486

Author(s):

Fang Gui ◽

Shi Yun Zhou ◽

Wan Jun Yan ◽

Chun Hong Zhang ◽

Xiao Tian Guo ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Function Theory ◽

Density Function Theory ◽

First Principles Calculation ◽

First Principle ◽

Substitutional Doping ◽

Pseudo Potential ◽

Mn Concentrations

The electronic structure and optical properties of Fe1-xMnxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Mn concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of β-FeSi2 increase and the band gap increase with increasing of Mn.

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