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.

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

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.

Dissociation of (Li2O2)0,+ on graphene and boron-doped graphene: insights from first-principles calculations

2020 ◽  
Vol 22 (25) ◽  
pp. 14216-14224 ◽  
Author(s):  
Binpeng Hou ◽  
Xueling Lei ◽  
Shuying Zhong ◽  
Baozhen Sun ◽  
Chuying Ouyang
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Doped Graphene

Reducing charge overpotential is of great significance to enhance the efficiency and cyclability of Li–O2 batteries.

scholarly journals A First-Principles Study on Hydrogen Sensing Properties of Pristine and Mo-Doped Graphene

2018 ◽  
Vol 2018 ◽  
pp. 1-5 ◽  
Author(s):  
Shulin Yang ◽  
Zhigao Lan ◽  
Huoxi Xu ◽  
Gui Lei ◽  
Wei Xie ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Pristine Graphene ◽  
Functional Theory ◽  
Hydrogen Sensing ◽  
Sensing Material ◽  
Structural And Electronic Properties ◽  
Calculation Results ◽  
Doped Graphene ◽  
Higher Sensitivity

The adsorption of H2 on the pristine and Mo-doped graphene was investigated by density functional theory (DFT) calculations. The structural and electronic properties of H2-graphene systems were studied to understand the interaction between H2 molecule and graphene-based material. Our calculation results showed the pristine graphene was not an ideal sensing material to detect H2 molecule as it ran far away from the pristine graphene surface. Different with pristine graphene, the Mo-doped graphene presented much higher affinities to the H2 molecule. It was found that the placed H2 molecules could stably be chemisorbed on the Mo-doped graphene with high binding energy. The electronic property of Mo-doped graphene was significantly affected by the strong interaction and orbital hybridization between H2 and Mo-doped graphene sheet. The H2 molecule would capture more charges from the doped graphene than the pristine system, indicating the higher sensitivity for the graphene doped with Mo.

scholarly journals Effects of electric field and strain engineering on the electronic properties, band alignment and enhanced optical properties of ZnO/Janus ZrSSe heterostructures

RSC Advances ◽  
2020 ◽  
Vol 10 (17) ◽  
pp. 9824-9832
Author(s):  
Dat D. Vo ◽  
Tuan V. Vu ◽  
Thi H. Tham Nguyen ◽  
Nguyen N. Hieu ◽  
Huynh V. Phuc ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Band Alignment ◽  
First Principles Calculations ◽  
Stacking Patterns

Here, in this work, we investigate the structural, electronic and optical features of ZnO/ZrSSe vdWHs for different stacking patterns of ZnO/SeZrS and ZnO/SZrSe by employing first-principles calculations.

scholarly journals Tuning the Magnetism in Boron-Doped Strontium Titanate

Materials ◽  
2020 ◽  
Vol 13 (24) ◽  
pp. 5686
Author(s):  
Hui Zeng ◽  
Meng Wu ◽  
Hui-Qiong Wang ◽  
Jin-Cheng Zheng ◽  
Junyong Kang
Keyword(s):  
Electronic Properties ◽  
Strontium Titanate ◽  
First Principles ◽  
Local Structure ◽  
Ground States ◽  
Separation Distance ◽  
Ferromagnetic Coupling ◽  
First Principles Calculations ◽  
Boron Doped ◽  
Local Bonding

The magnetic and electronic properties of boron-doped SrTiO3 have been studied by first-principles calculations. We found that the magnetic ground states of B-doped SrTiO3 strongly depended on the dopant-dopant separation distance. As the dopant–dopant distance varied, the magnetic ground states of B-doped SrTiO3 can have nonmagnetic, ferromagnetic or antiferromagnetic alignment. The structure with the smallest dopant-dopant separation exhibited the lowest total energy among all configurations considered and was characterized by dimer pairs due to strong attraction. Ferromagnetic coupling was observed to be stronger when the two adjacent B atoms aligned linearly along the B-Ti-B axis, which could be associated with their local bonding structures. Therefore, the symmetry of the local structure made an important contribution to the generation of a magnetic moment. Our study also demonstrated that the O-Ti-O unit was easier than the Ti-B-Ti unit to deform. The electronic properties of boron-doped SrTiO3 tended to show semiconducting or insulating features when the dopant–dopant distance was less than 5 Å, which changed to metallic properties when the dopant–dopant distance was beyond 5 Å. Our calculated results indicated that it is possible to manipulate the magnetism and band gap via different dopant–dopant separations.

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations
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