scholarly journals Electronic and phonon bandstructures of pristine few layer and metal doped graphene using first principles calculations

AIP Advances ◽  
2013 ◽  
Vol 3 (3) ◽  
pp. 032117 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Himadri R. Soni ◽  
Prafulla K. Jha
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Doped Graphene ◽  
Metal Doped

Adsorption of phosgene molecule on the transition metal-doped graphene: First principles calculations

2017 ◽  
Vol 425 ◽  
pp. 340-350 ◽  
Author(s):  
Tong Zhang ◽  
Hao Sun ◽  
Fengdi Wang ◽  
Wanqiao Zhang ◽  
Shuwei Tang ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Doped Graphene ◽  
Metal Doped

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

The adsorption of nitrogen oxides on noble metal-doped graphene: The first-principles study

2019 ◽  
Vol 33 (04) ◽  
pp. 1950044 ◽  
Author(s):  
X. Jia ◽  
L. An
Keyword(s):  
Gas Sensors ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Functional Theory ◽  
Adsorption Effect ◽  
Charge Densities ◽  
Adsorption Of Nitrogen ◽  
Doped Graphene ◽  
Metal Doped

The first-principles method based on density functional theory has been used to investigate the adsorption performance of NO/NO2 molecules on intrinsic, Ag-doped, Pt-doped and Au-doped graphene. Results show that graphene doped with Ag/Pt/Au has shorter final adsorption distance, larger adsorption energy and charge transfer amount with NO/NO2 molecules than intrinsic graphene, and the charge densities of doped graphene and NO/NO2 molecules overlap effectively. Therefore, doping graphene with noble metals can greatly enhance the adsorption between graphene and NO/NO2 molecules. Analysis also reveals that Au-doped graphene has the strongest adsorption effect on NO/NO2 molecules, followed by Ag-doped graphene, while Pt-doped graphene has the weakest role on the adsorption of NO/NO2 molecules. The work conducted in this research provides a theoretical guidance for the application of NO/NO2 gas sensors based on graphene.

Magnetism in 3d transition metal doped SnO

2016 ◽  
Vol 4 (38) ◽  
pp. 8947-8952 ◽  
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Metal Doped

Using first principles calculations, we investigate the structural and electronic properties of 3d transition metal doped SnO.

scholarly journals Equibiaxial Strained Oxygen Adsorption on Pristine Graphene, Nitrogen/Boron Doped Graphene, and Defected Graphene

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4945
Author(s):  
Li-Hua Qu ◽  
Xiao-Long Fu ◽  
Chong-Gui Zhong ◽  
Peng-Xia Zhou ◽  
Jian-Min Zhang
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Compressive Strain ◽  
Oxygen Adsorption ◽  
Strain Engineering ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Calculation Results ◽  
Doped Graphene

We report first-principles calculations on the structural, mechanical, and electronic properties of O2 molecule adsorption on different graphenes (including pristine graphene (G–O2), N(nitrogen)/B(boron)-doped graphene (G–N/B–O2), and defective graphene (G–D–O2)) under equibiaxial strain. Our calculation results reveal that G–D–O2 possesses the highest binding energy, indicating that it owns the highest stability. Moreover, the stabilities of the four structures are enhanced enormously by the compressive strain larger than 2%. In addition, the band gaps of G–O2 and G–D–O2 exhibit direct and indirect transitions. Our work aims to control the graphene-based structure and electronic properties via strain engineering, which will provide implications for the application of new elastic semiconductor devices.

First-principles study on the geometry and electronic structures of IIIA atoms doped α-Al2O3:VO

2014 ◽  
Vol 92 (10) ◽  
pp. 1135-1140 ◽  
Author(s):  
L. Ao ◽  
J.L. Nie ◽  
X. Xiang ◽  
X.T. Zu ◽  
J. Huang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
Electronic Property ◽  
First Principles ◽  
Electronic Structures ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Hexagonal Symmetry ◽  
Α Al2o3 ◽  
Metal Doped

We investigate the geometry and electronic structures of α-Al2O3:VO + AlX systems based on first-principles calculations where VO represents one oxygen vacancy and AlX stands for IIIA atoms (B, Ga, In, and Tl) substituting of one Al atom. It is found that all the aluminates maintain the hexagonal symmetry as the pure α-Al2O3 structure and the lattice parameters a, b, and c are expanded with the increase of the IIIA atoms radius. The electronic property analysis indicates that the band gaps are considerably reduced and the reductions are also related to the radius of doping atoms. But unlike the situation of transition metal doped α-Al2O3 the decreases of the band gap are not due to the spreading of d states, but are mainly owing to the ns states at the bottom of the conduction band.

Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

2012 ◽  
Vol 602-604 ◽  
pp. 870-873 ◽  
Author(s):  
Wei Zhao ◽  
Qing Yuan Meng
Keyword(s):  
Charge Transfer ◽  
Binding Energy ◽  
Comparative Study ◽  
First Principles ◽  
First Principles Calculation ◽  
Pristine Graphene ◽  
First Principles Calculations ◽  
Graphene Surface ◽  
Doped Graphene ◽  
Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

Effects of oxygen vacancy on 3d transition-metal doped anatase TiO2: First principles calculations

2016 ◽  
Vol 647 ◽  
pp. 36-41 ◽  
Author(s):  
Ya Fei Zhao ◽  
Can Li ◽  
Song Lu ◽  
Li Jin Yan ◽  
Yin Yan Gong ◽  
...  
Keyword(s):  
Transition Metal ◽  
Oxygen Vacancy ◽  
First Principles ◽  
Anatase Tio2 ◽  
First Principles Calculations ◽  
Metal Doped
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