First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups

2015 ◽  
Vol 142 (16) ◽  
pp. 164701 ◽  
Author(s):  
Yang Li ◽  
Xingchen Tu ◽  
Hao Wang ◽  
Stefano Sanvito ◽  
Shimin Hou
Keyword(s):  
Binding Energy ◽  
Aromatic Hydrocarbon ◽  
First Principles ◽  
Anchoring Groups ◽  
Electronic Efficiency

Comparative Studies on VS2 Bilayer and VS2/Graphene Heterostructure as the Anodes of Li Ion Battery

2021 ◽  
Vol 894 ◽  
pp. 61-66
Author(s):  
Rui Zhi Dong
Keyword(s):  
Binding Energy ◽  
Diffusion Barrier ◽  
First Principles ◽  
Electronic Devices ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Capacity Loss ◽  
Li Ion ◽  
And Diffusion

Due to the development of various mobile electronic devices, such as electric vehicles, rechargeable ion batteries are becoming more and more important. However, the current commercial lithium-ion batteries have obvious defects, including poor safety from Li dendrite and flammable electrolyte, quick capacity loss and low charging and discharging rate. It is very important to find a better two-dimensional material as the anode of the battery to recover the disadvantages. In this paper, first principles calculations are used to explore the performances of VS2 bilayer and VS2 / graphene heterostructure as the anodes of Li ion batteries. Based on the calculation of the valences, binding energy, intercalation voltage, charge transfer and diffusion barrier of Li, it is found that the latter can be used as a better anode material from the perspective of insertion voltage and binding energy. At the same time, the former one is better in terms of diffusion barrier. Our study provides a comprehensive understanding on VS2 based 2D anodes.

Search for Effective Sites of Proximity Gettering Induced by Ion Implantation in Si Wafers with First Principles Calculation

2015 ◽  
Vol 242 ◽  
pp. 271-276
Author(s):  
Sho Shirasawa ◽  
Koji Sueoka
Keyword(s):  
Heat Treatment ◽  
Binding Energy ◽  
Ion Implantation ◽  
Point Defects ◽  
First Principles ◽  
First Principles Calculation ◽  
Manufacturing Processes ◽  
Intrinsic Point Defects

Fe, Ni and Cu atoms diffuse very quickly in Si and are the main targets for metal gettering. W, Hf, and Mo atoms, for example, which diffuse very slowly in Si have also recently become gettering targets in addition to these metals. Therefore, proximity gettering techniques by using ion implantation are being considered. Not only implanted elements but intrinsic point defects exist and form several complexes after the heat treatment for Si crystal recovery. This research systematically investigated the binding energy of twelve important metals (Ti, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo, Hf, Ta, and W) with implanted dopants (B, C, P, and As) and their complexes with intrinsic point defects (vacancies (Vs) and self-interstitials (Is)) by using first principles calculation. These data should be useful in the design of proximity gettering in LSI manufacturing processes.

scholarly journals First-Principles Study of Molecular Adsorption of Hydrogen/s on Co-Adatom Graphene

2020 ◽  
Vol 25 (1) ◽  
pp. 15-23
Author(s):  
Nurapati Pantha ◽  
Saroj Thapa ◽  
Narayan Prasad Adhikari
Keyword(s):  
Magnetic Properties ◽  
Binding Energy ◽  
First Principles ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Cobalt Atom ◽  
Electronic Charge ◽  
Practical Applications ◽  
Electronic And Magnetic Properties

The study of graphene and its allotropes help to understand fundamental science and their role in the industry. The adsorption of transition metal adatom on mono-layer graphene can tune the geometrical, electronic, and magnetic properties of the material according to the requirement for the practical applications. In the present work, the geometrical stability, electronic and magnetic properties, and also the redistribution of electronic charge of single cobalt atom (Co) adsorbed graphene with reference to pure graphene have been investigated to develop a model system for the effective storage of hydrogen. The density functional theory (DFT) based first-principles calculations by incorporating van der Waals (VDW) interactions within DFT-D2 levels of approximation implemented in the quantum ESPRESSO package was used. The band structure and density of states of cobalt-adatom graphene show that the material is metallic and magnetic with a total magnetic moment of 1.55 μB. The change in the electronic distribution of Co-adatom graphene has been found favorable for adsorbing molecular hydrogen/s with greater strength. The increasing number of adsorbed molecular hydrogen/s (n=1 to 7) onto the substrate shows varying binding energy per hydrogen molecule, high enough at low concentration (n=1, 2, and 3), and then decreases slowly on increasing the value of n. The nature of adsorption and binding energy per hydrogen molecule (with a range of 0.116 - 0.731 eV/ H2) are found useful to meet a standard target for hydrogen storage in such materials.

First principles study of organic sensitizers for dye sensitized solar cells: effects of anchoring groups on optoelectronic properties and dye aggregation

2016 ◽  
Vol 18 (2) ◽  
pp. 1071-1081 ◽  
Author(s):  
Santhanamoorthi Nachimuthu ◽  
Wei-Chieh Chen ◽  
Ermias Girma Leggesse ◽  
Jyh-Chiang Jiang
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Spectral Properties ◽  
Theoretical Calculations ◽  
Dye Sensitized Solar Cells ◽  
Dye Sensitized ◽  
Dye Aggregation ◽  
Anchoring Groups ◽  
Sensitized Solar Cells ◽  
Organic Sensitizers

Efficient organic sensitizers with improved spectral properties and less aggregation have been proposed for practical DSSCs based on theoretical calculations.

Properties Predicting of Transition Metal-Doped Anatase TiO2

2009 ◽  
Vol 620-622 ◽  
pp. 703-706 ◽  
Author(s):  
Xiao Guang Qu ◽  
Wen Xiu Liu ◽  
Jing Ma ◽  
Dan Ni Yu ◽  
Wen Bin Cao ◽  
...  
Keyword(s):  
Binding Energy ◽  
Transition Metals ◽  
Band Structure ◽  
Density Of States ◽  
Periodic System ◽  
First Principles ◽  
Anatase Tio2 ◽  
Calculated Binding Energy ◽  
Anatase Structure ◽  
Metal Doped

The binding energy of anatase TiO2, in which the Ti was substituted by other transition metals in the 4th, 5th and 6th periods of the periodic system of the elements, has been calculated by using first principles method. The doping limits of V, Cr, Zr, Nb, Mo and W are 61.5%, 39.7%, 88.2%, 100.0%, 65.0%, and 63.2%, respectively predicted by the calculated binding energy, while the doping limits of other transition metals are much lower. So, these transition metals can easily be doped into the anatase structure theoretically while it is difficult for the others. And the band structure and density of states (DOS) of V, Cr, Zr, Nb, Mo and W doped anatase TiO2 have also been calculated and analyzed.

Diffusion of Fluorine-Silicon Interstitial Complex in Crystalline Silicon

2005 ◽  
Vol 864 ◽  
Author(s):  
Scott A. Harrison ◽  
Thomas F. Edgar ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Charge State ◽  
First Principles ◽  
Density Functional ◽  
Positive Charge ◽  
Crystalline Silicon ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
And Diffusion

AbstractBased on first principles density functional theory calculations, we identify the structure and diffusion pathway for a fluorine-silicon interstitial complex (F-Sii). We find the F-Sii complex to be most stable in the singly positive charge state at all Fermi leVels. At mid-gap, the complex is found to have a binding energy of 1.08 eV relative to bond-centered F+ and (110)-split Sii. We find the F-Sii complex has an overall migration barrier of 0.76 eV, which suggests that this complex may play an important role in fluorine diffusion. Our results should lead to more accurate models that describe the behavior of fluorine co-implants crystalline silicon.

Field Emission of Gallium-Doped Carbon Nanotubes

2012 ◽  
Vol 535-537 ◽  
pp. 61-66
Author(s):  
Hao He ◽  
Chao Yuan ◽  
Er Jun Liang ◽  
Shun Fang Li
Keyword(s):  
Binding Energy ◽  
Field Emission ◽  
First Principles ◽  
Local Density ◽  
Emission Property ◽  
Field Emission Property ◽  
First Principles Calculations ◽  
Local Density Of States ◽  
Ga Doping ◽  
Co Doped

Field emission property of Ga-doped carbon nanotube (CNT) film has been studied and compared with those of un-doped, N-doped as well as B and N co-doped CNT films. It is found that the Ga-doped CNT film exhibits superior field emission property to the other films. The turn-on field for Ga-doped CNT film is well below 1.0 V/μm, lower than those for un-doped (2.22 V/μm), N-doped (1.1 V/μm), B and N co-doped (4.4 V/μm) CNT films. Its current density reaches 5000 μA/cm2at 2.6 V/μm which is well above those for un-doped (1400 μA/cm2), N-doped (3000 μA/cm2) as well as B and N co-doped (2) CNT films at applied electric field of 5.7 V/μm. First principles calculations were carried out to obtain the binding energy and electronic nature altering of a CNT by Ga doping. It is shown that Ga-doped CNT (8,0) alters from semiconductor to intrinsic metal and a binding energy of 2.7527 eV is obtained. The field emission property can not simply be explained by the defect concentration, but can be understood by significant altering in the local density of states near the Fermi level introduced by dopants.

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