Electronic Properties of Cr and Mn Doped BN Nanowires

2018 ◽  
Vol 916 ◽  
pp. 69-73
Author(s):  
Sena Güler Özkapı ◽  
Barış Özkapı ◽  
Seyfettin Dalgıç
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Band Gaps ◽  
Functional Theory ◽  
Zinc Blende ◽  
Spin Polarized ◽  
Potential Applications ◽  
Mn Doped

In this work, we have investigated electronic structures of pure and doped (with Cr and Mn atoms, separately) BN nanowires along [001] direction with zinc blende phase by means of density functional theory calculations. Our results show that the substitution doping of nanowires by Cr and Mn atoms decrases the band gaps of the all BN nanowires. Also, spin polarized calculations exhibit that the density of states (DOS) for spin up and spin down electrons are antisymmetric structure for both Cr and Mn doped BN nanowires. All these show that doped BN nanowire systems have potential applications in electronics and spintronics.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

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.

Two dimensional MoS2 meets porphyrins via intercalation to enhance the electrocatalytic activity toward hydrogen evolution

Nanoscale ◽  
2019 ◽  
Vol 11 (9) ◽  
pp. 3780-3785 ◽  
Author(s):  
Ik Seon Kwon ◽  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Hee Won Seo ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Spin Polarized

Mn-Porphyrin-MoS2 exhibits excellent electrocatalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

Intercalation of cobaltocene into WS2 nanosheets for enhanced catalytic hydrogen evolution reaction

2019 ◽  
Vol 7 (14) ◽  
pp. 8101-8106 ◽  
Author(s):  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Ik Seon Kwon ◽  
Yun Chang Park ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized ◽  
Catalytic Hydrogen ◽  
Catalytic Hydrogen Evolution ◽  
Ws2 Nanosheets

Cobaltocene-intercalated WS2 nanosheets exhibit excellent catalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

scholarly journals Annealing effects on the structural and dielectric properties of (Nb + In) co-doped rutile TiO2 ceramics

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8364-8368 ◽  
Author(s):  
Lanling Zhao ◽  
Jun Wang ◽  
Zhigang Gai ◽  
Jichao Li ◽  
Jian Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dielectric Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Annealing Effects ◽  
Co Doped

Density functional theory calculations were conducted to investigate the electronic structures of rutile Ti16O32, Ti13Nb2InO32, and Ti13Nb2InO31 systems.

scholarly journals CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study

2017 ◽  
Vol 19 (29) ◽  
pp. 19478-19486 ◽  
Author(s):  
Caroline R. Kwawu ◽  
Richard Tia ◽  
Evans Adei ◽  
Nelson Y. Dzade ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
Co2 Activation ◽  
Mechanistic Studies ◽  
Functional Theory ◽  
Miller Index ◽  
Iron Metal ◽  
Spin Polarized

We have used spin polarized density functional theory calculations to perform extensive mechanistic studies of CO2 dissociation into CO and O on the clean Fe(100), (110) and (111) surfaces and on the same surfaces coated by a monolayer of nickel.

Novel visible-light sensitive vanadate photocatalysts for water oxidation: implications from density functional theory calculations

2015 ◽  
Vol 3 (20) ◽  
pp. 10720-10723 ◽  
Author(s):  
Peng Li ◽  
Naoto Umezawa ◽  
Hideki Abe ◽  
Jinhua Ye
Keyword(s):  
Density Functional Theory ◽  
Visible Light ◽  
Water Oxidation ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxidation Reactions ◽  
Functional Theory

New vanadate photocatalysts, Ag2Sr(VO3)4 and Sr(VO3)2, are theoretically designed for water oxidation reactions. The calculations have shown that the new photocatalysts possess desirable electronic structures. Our experiments demonstrated that these vanadates efficiently oxidize water to O2 under irradiation of visible light.

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