First principles investigation of the substitutional doping of Mn in Mg2Ni phase and the electronic structure of Mg3MnNi2 phase

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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First Principles Investigation of Geometrical and Electronic Structure of Semiconductor Fe1-XCoxSi2

Materials Science Forum ◽

10.4028/www.scientific.net/msf.663-665.592 ◽

2010 ◽

Vol 663-665 ◽

pp. 592-595

Author(s):

Wan Jun Yan ◽

Shi Yun Zhou ◽

Fang Gui ◽

Chun Hong Zhang ◽

Xiao Tian Guo ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Plane Wave ◽

First Principles ◽

Function Theory ◽

Density Function Theory ◽

First Principle ◽

Substitutional Doping ◽

Pseudo Potential ◽

Co Concentrations

The electronic structure and optical properties of Fe1-xCoxSi2 have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Co 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 decrease with increasing of Co.

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Stability, electronic structure and magnetic properties of vacancy and nonmetallic atom-doped buckled arsenene: first-principles study

RSC Advances ◽

10.1039/c6ra00032k ◽

2016 ◽

Vol 6 (49) ◽

pp. 43794-43801 ◽

Cited By ~ 18

Author(s):

Chunyan Xu ◽

Mingfeng Zhu ◽

Huiling Zheng ◽

Xiaobo Du ◽

Wenquan Wang ◽

...

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

First Principles ◽

Magnetic Moments ◽

First Principles Study ◽

Substitutional Doping

A doping C, Si, O and S can induce the magnetic moments of 1.0μBin buckled arsenene, while the substitutional doping of H, F, B, N and P can not produce the magnetism.

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

Canadian Journal of Physics ◽

10.1139/cjp-2018-0337 ◽

2020 ◽

Vol 98 (3) ◽

pp. 233-238 ◽

Cited By ~ 1

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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