Effects of Transition Element Additions on the Interfacial Interaction and Electronic Structure of Al(111)/6H-SiC(0001) Interface: A First-Principles Study

In this work, the effects of 20 transition element additions on the interfacial adhesion energy and electronic structure of Al(111)/6H-SiC(0001) interfaces have been studied by the first-principles method. For pristine Al(111)/6H-SiC(0001) interfaces, both Si-terminated and C-terminated interfaces have covalent bond characteristics. The C-terminated interface has higher binding energy, which is mainly due to the stronger covalent bond formed by the larger charge transfer between C and Al. The results show that the introduction of many transition elements, such as 3d transitional group Mn, Fe, Co, Ni, Cu, Zn and 4d transitional group Tc, Ru, Rh, Pd, Ag, can improve the interfacial adhesion energy of the Si-terminated Al(111)/6H-SiC(0001) interface. However, for the C-terminated Al(111)/6H-SiC(0001) interface, only the addition of Co element can improve the interfacial adhesion energy. Bader charge analysis shows that the increase of interfacial binding energy is mainly attributed to more charge transfer.

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Effects of Transition Element Additions on the Mechanical and Electronic Structure Properties of Al (111)/6H-SiC (0001) Interface: A First Principles Study

10.20944/preprints202012.0227.v1 ◽

2020 ◽

Author(s):

Changqing Wang ◽

Weiguang Chen ◽

Jingpei Xie

Keyword(s):

Electronic Structure ◽

Charge Transfer ◽

Binding Energy ◽

First Principles ◽

Interfacial Adhesion ◽

Transition Element ◽

Covalent Bond ◽

Adhesion Energy ◽

Transitional Group ◽

Interfacial Adhesion Energy

In this work, effects of 20 transition element additives on the interfacial adhesion energy and electronic structure of Al (111)/6H-SiC (0001) interfaces have been studied by first principles method. For clean Al (111)/6H–SiC (0001) interfaces, both Si-terminated and C-terminated interfaces have covalent bond characteristics. The C-terminated interface has stronger binding energy, which is mainly due to the stronger covalent bond formed by the larger charge transfer between C and Al. The results show that the introduction of many transition elements, such as 3d transitional group Mn, Fe, Co, Ni, Cu, Zn and 4d transitional group Tc, Ru, Rh, Pd, Ag, can improve the interfacial adhesion energy of the Si-terminated Al (111)/6H-SiC (0001) interface. However, for the C-terminated Al (111)/6H-SiC (0001) interface, only the addition of Co element can improve the interfacial adhesion energy. Bader charge analysis shows that the increase of interfacial binding energy is mainly attributed to more charge transfer.

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Interfacial Adhesion of Cu to Self-Assembled Monolayers on SiO2

MRS Proceedings ◽

10.1557/proc-695-l7.7.1 ◽

2001 ◽

Vol 695 ◽

Author(s):

G. Cui ◽

M. Lane ◽

K. Vijayamohanan ◽

G. Ramanath

Keyword(s):

Binding Energy ◽

Photoelectron Spectroscopy ◽

Interfacial Adhesion ◽

Adhesion Energy ◽

Binding Energies ◽

Self Assembled Monolayers ◽

Chemical Binding ◽

Barrier Materials ◽

Assembled Monolayers ◽

Self Assembled

ABSTRACTAs the critical feature size in microelectronic devices continues to decrease below 100 nm, new barrier materials of > 5 nm thickness are required. Recently we have shown that self-assembled monolayers (SAMs) are attractive candidates that inhibit Cu diffusion into SiO2. For SAMs to be used as barriers in real applications, however, they must also promote adhesion at the Cu/dielectric interfaces. Here, we report preliminary quantitative measurements of interfacial adhesion energy and chemical binding energy of Cu/SiO2 interfaces treated with nitrogen-terminated SAMs. Amine-containing SAMs show a ~10% higher adhesion energy with Cu, while interfaces with Cu-pyridine bonds actually show degraded adhesion, when compared with that of the reference Cu/SiN interface. However, X-ray photoelectron spectroscopy (XPS) measurements show that Cu-pyridine and Cu-amine interactions have a factor-of-four higher binding energy than that of Cu-N bonds at Cu/SiN interfaces. The lack of correlation between adhesion and chemical binding energies is most likely due to incomplete coverage of SAMs.

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Interfacial Adhesion Energy of Ni-P Electroless-plating Contact for Buried Contact Silicon Solar Cell using 4-point Bending Test System

Journal of the Microelectronics and Packaging Society ◽

10.6117/kmeps.2012.19.1.055 ◽

2012 ◽

Vol 19 (1) ◽

pp. 55-60 ◽

Cited By ~ 2

Author(s):

Jeong-Kyu Kim ◽

Eun-Kyung Lee ◽

Mi-Sung Kim ◽

Jae-Hong Lim ◽

Kyu-Hwan Lee ◽

...

Keyword(s):

Solar Cell ◽

Electroless Plating ◽

Interfacial Adhesion ◽

Silicon Solar Cell ◽

Test System ◽

Adhesion Energy ◽

Bending Test ◽

Interfacial Adhesion Energy

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Effect of surface treatments on interfacial adhesion energy between UV-curable resist and glass wafer

International Journal of Adhesion and Adhesives ◽

10.1016/j.ijadhadh.2009.02.006 ◽

2009 ◽

Vol 29 (6) ◽

pp. 662-669 ◽

Cited By ~ 18

Author(s):

Eun-Jung Jang ◽

Young-Bae Park ◽

Hak-Joo Lee ◽

Dae-Geun Choi ◽

Jun-Ho Jeong ◽

...

Keyword(s):

Interfacial Adhesion ◽

Adhesion Energy ◽

Surface Treatments ◽

Glass Wafer ◽

Uv Curable ◽

Interfacial Adhesion Energy ◽

Effect Of Surface

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Effect of Post-Chemical–Mechanical Polishing Surface Treatments on the Interfacial Adhesion Energy between Cu and a Capping Layer

Japanese Journal of Applied Physics ◽

10.7567/jjap.52.10mc05 ◽

2013 ◽

Vol 52 (10S) ◽

pp. 10MC05 ◽

Cited By ~ 2

Author(s):

Jeong-Kyu Kim ◽

Hee-Oh Kang ◽

Wook-Jung Hwang ◽

Jun-Mo Yang ◽

Young-Bae Park

Keyword(s):

Chemical Mechanical Polishing ◽

Interfacial Adhesion ◽

Adhesion Energy ◽

Surface Treatments ◽

Mechanical Polishing ◽

Capping Layer ◽

Interfacial Adhesion Energy

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Molecular Dynamics Simulation on the Influences of Nanostructure Shape, Interfacial Adhesion Energy, and Mold Insert Material on the Demolding Process of Micro-Injection Molding

Polymers ◽

10.3390/polym11101573 ◽

2019 ◽

Vol 11 (10) ◽

pp. 1573 ◽

Cited By ~ 6

Author(s):

Jin Yang ◽

Can Weng ◽

Jun Lai ◽

Tao Ding ◽

Hao Wang

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Injection Molding ◽

Interfacial Adhesion ◽

Mold Insert ◽

Adhesion Energy ◽

Dynamics Simulation ◽

Micro Injection Molding ◽

Interfacial Adhesion Energy

In micro-injection molding, the interaction between the polymer and the mold insert has an important effect on demolding quality of nanostructure. An all-atom molecular dynamics simulation method was performed to study the effect of nanostructure shape, interfacial adhesion energy, and mold insert material on demolding quality of nanostructures. The deformation behaviors of nanostructures were analyzed by calculating the non-bonded interaction energies, the density distributions, the radii of gyration, the potential energies, and the snapshots of the demolding stage. The nanostructure shape had a direct impact on demolding quality. When the contact areas were the same, the nanostructure shape did not affect the non-bonded interaction energy at PP-Ni interface. During the demolding process, the radii of gyration of molecular chains were greatly increased, and the overall density was decreased significantly. After assuming that the mold insert surface was coated with an anti-stick coating, the surface burrs, the necking, and the stretching of nanostructures were significantly reduced after demolding. The deformation of nanostructures in the Ni and Cu mold inserts were more serious than that of the Al2O3 and Si mold inserts. In general, this study would provide theoretical guidance for the design of nanostructure shape and the selection of mold insert material.

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Interfacial adhesion energy of lithium-ion battery electrodes

Extreme Mechanics Letters ◽

10.1016/j.eml.2016.08.002 ◽

2016 ◽

Vol 9 ◽

pp. 226-236 ◽

Cited By ~ 18

Author(s):

Yan Wang ◽

Yujie Pu ◽

Zengsheng Ma ◽

Yong Pan ◽

Chang Q. Sun

Keyword(s):

Lithium Ion Battery ◽

Interfacial Adhesion ◽

Lithium Ion ◽

Adhesion Energy ◽

Interfacial Adhesion Energy

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

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.602-604.870 ◽

2012 ◽

Vol 602-604 ◽

pp. 870-873 ◽

Cited By ~ 15

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.

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