Graphene/Cu composites: Electronic and mechanical properties by first-principles calculation

Zhang, Qian; Liu, Ying; Liao, Ting; Zhang, Caili; Wu, Xiaolei; Liu, Yongsheng; Qurashi, Muhammad Saqlain; Zheng, Feng; Song, Qingsong; Han, Peide

doi:10.1016/j.matchemphys.2018.12.026

Cited by 21 publications

(10 citation statements)

References 44 publications

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“…To simplify the calculation, we chose the Fe-O 3 -Fe-R as a typical model for α-Fe 2 O 3 . As shown in Figure 6 a,b, the distance between the nearest Fe atom to the interface and B or N were 2.125 or 2.357Å, respectively, closely negative to their interface bonding performance [ 50 ]. The structures of Gr fluctuated greatly due to introducing O, P, and S, as shown in Figure 6 c–e.…”

Section: Resultsmentioning

confidence: 99%

Interfacial Design on Graphene–Hematite Heterostructures for Enhancing Adsorption and Diffusion towards Superior Lithium Storage

2021

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Hematite (α-Fe2O3) is a promising electrode material for cost-effective lithium-ion batteries (LIBs), and the coupling with graphene to form Gr/α-Fe2O3 heterostructures can make full use of the merits of each individual component, thus promoting the lithium storage properties. However, the influences of the termination of α-Fe2O3 on the interfacial structure and electrochemical performance have rarely studied. In this work, three typical Gr/α-Fe2O3 interfacial systems, namely, single Fe-terminated (Fe-O3-Fe-R), double Fe-terminated (Fe-Fe-O3-R), and O-terminated (O3-Fe-Fe-R) structures, were fully investigated through first-principle calculation. The results demonstrated that the Gr/Fe-O3-Fe-R system possessed good structural stability, high adsorption ability, low volume expansion, as well as a minor diffusion barrier along the interface. Meanwhile, investigations on active heteroatoms (e.g., B, N, O, S, and P) used to modify Gr were further conducted to critically analyze interfacial structure and Li storage behavior. It was demonstrated that structural stability and interfacial capability were promoted. Furthermore, N-doped Gr/Fe-O3-Fe-R changed the diffusion pathway and made it easy to achieve free diffusion for the Li atom and to shorten the diffusion pathway.

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Section: Resultsmentioning

confidence: 99%

Interfacial Design on Graphene–Hematite Heterostructures for Enhancing Adsorption and Diffusion towards Superior Lithium Storage

2021

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“…Next, the AA stacked bilayer graphene model is formed by supercell with a layer spacing of 0.34 nm [ 26 ]. Regarding the way of introducing graphene for traditional metallic materials, considering that the composite of two substances is involved, heterojunction structure is used for construction in this paper [ 27 ]. Lattice mismatch degree is an important parameter for heterojunction structure.…”

Section: Computational Methodologymentioning

confidence: 99%

Material Selection Analysis of New Partial Discharge Sensor Electrode Plate Based on First-Principles Study

Zhang

Zou

2023

Nanomaterials

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Graphene is well known for its electrical properties and can be used for sensor improvement. The first-principles study is one of the powerful tools to analyze and predict the performance of advanced materials. In this paper, microscopic material selection is performed for partial discharge sensor electrode plate materials based on first-principles study. By introducing graphene, six different microscopic electrode plate models are built based on the traditional metal electrode plates. Electrical properties including electronic structure, charge density and charge distribution of electrode plates are analyzed from the microscopic perspective when the actual partial discharge electric field is 1 V/m. Additionally, electrical transport properties of electrode plates are determined by electrical transport calculation. The results show that the double-layer graphene copper-clad electrode plate has better electrical transport capacity and higher gain characteristics when used in partial discharge sensors. This study fills the gap in the microscopic electric transport response mechanism of electrode plates, which can provide theoretical support for the improved design of partial discharge sensors.

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“…Copper has high TC (401.00 W mK À1 ) and EC (5.96 Â 10 7 S m À1 ), good corrosion resistance properties, and an environmentally friendly nature. [11] Therefore, it is widely used in integrated circuits, electrical conductors, radiators, etc. [11,12] In contrast, electromigration, low scalability, high resistivity, poor mechanical properties, and other performance hindrances restrict the application of copper-based interconnect.…”

Section: Introductionmentioning

confidence: 99%

“…[11] Therefore, it is widely used in integrated circuits, electrical conductors, radiators, etc. [11,12] In contrast, electromigration, low scalability, high resistivity, poor mechanical properties, and other performance hindrances restrict the application of copper-based interconnect. [13] Graphene-reinforced metal composites show superior performance to pristine metal in terms of mechanical strength, EC and TC, and weight.…”

Section: Introductionmentioning

confidence: 99%

Thermal and Electrical Conductivity of Copper‐Graphene Heterosystem: An Effect of Strain and Thickness

et al. 2023

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Copper‐graphene (Cu/Gr) composite carries high thermal (κ) and electrical (σ) conductivities compared with pristine copper film/surface. For further improvement, strain is applied (compressive and tensile) and thickness is changed (of both copper and graphene). It is observed that electronic thermal conductivity (κe) and σ enhance from 320.72 to 869.765 W mK−1 and 5.28 × 107 to 23.01 × 107 S m−1, respectively, by applying 0.20% compressive strain. With the increase in copper thickness (three to seven layers) in Cu(111)/single‐layer‐graphene (SLG) heterosystem, κe increases from 320.72 to 571.81 W mK−1 while electrical resistivity (ρ ∝ (1/σ)) decreases from 0.189 × 10−7 to 0.117 × 10−7 Ωm. Furthermore, with the increase in graphene thickness (one to four layers) in seven‐layer Cu(111)/multilayer‐graphene (MLG) heterosystem, κe enhances upto 126% while ρ decreases upto 70% compared with the three‐layer Cu(111)/SLG. A large available state near Fermi level (of Cu/Gr heterosystem) offers the conduction of more electrons from valence to conduction bands. The increasing thickness broadens this state and enhances conduction electrons. The electron localization function decreases with increasing thickness, suggesting electrons are delocalized at copper‐graphene junction, resulting in an increase of free electrons that enhance κe and σ. Herein, it is useful in advancing the thermal management of electronic chips and in applying hybrid copper‐graphene interconnects.

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Graphene/Cu composites: Electronic and mechanical properties by first-principles calculation

Cited by 21 publications

References 44 publications

Interfacial Design on Graphene–Hematite Heterostructures for Enhancing Adsorption and Diffusion towards Superior Lithium Storage

Interfacial Design on Graphene–Hematite Heterostructures for Enhancing Adsorption and Diffusion towards Superior Lithium Storage

Material Selection Analysis of New Partial Discharge Sensor Electrode Plate Based on First-Principles Study

Thermal and Electrical Conductivity of Copper‐Graphene Heterosystem: An Effect of Strain and Thickness

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