Microstructure and surface roughness of graphite‐like carbon films deposited on silicon substrate by molecular dynamic simulation

Pu, Jibin; Lu, Zhibin; Xue, Qunji

doi:10.1002/sia.4898

Cited by 19 publications

(10 citation statements)

References 58 publications

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“…Microstructures of the resulting films clearly show that the population of sp 3 -hybridized carbon increases with increasing incident energy, while the porosity decreases as the energetic carbon atoms hit the surface with great force, making it dense and smooth overall ( Table 1 ). This result is in accord with the previous studies of Huang et al , but they focused on high incident energies of several tens-of-eV [ 28 , 29 ].…”

Section: Resultssupporting

confidence: 93%

“…We deposit single atomic carbons on a bulky silicon surface to generate computational model structures of carbon coating. Incident energy is used as the controlling parameter, and we focus only on low incident energy because GLC is grown under low incident energy [ 28 ]. The structure is characterized in terms of bonding populations and porosity, followed by the calculation of electronic structure.…”

Section: Introductionmentioning

confidence: 99%

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Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries

et al. 2015

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Abstract:We investigate the structural, mechanical, and electronic properties of graphite-like amorphous carbon coating on bulky silicon to examine whether it can improve the durability of the silicon anodes of lithium-ion batteries using molecular dynamics simulations and ab-initio electronic structure calculations. Structural models of carbon coating are constructed using molecular dynamics simulations of atomic carbon deposition with low incident energies (1-16 eV). As the incident energy decreases, the ratio of sp 2 carbons increases, that of sp 3 decreases, and the carbon films become more porous. The films prepared with very low incident energy contain lithium-ion conducting channels. Also, those films are electrically conductive to supplement the poor conductivity of silicon and can restore their structure after large deformation to accommodate the volume change during the operations. As a result of this study, we suggest that graphite-like porous carbon coating on silicon will extend the lifetime of the silicon anodes of lithium-ion batteries.

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Section: Resultssupporting

confidence: 93%

Section: Introductionmentioning

confidence: 99%

Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries

et al. 2015

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“…Typical values of r 1 and r 2 for C-C bonds are 1.45 and 2.55 Å, whereas for C-Si bonds r 1 and r 2 are equal to 1.85 and 2.85 Å, respectively. In the present study, the cutoff distance for C-C bonds was set at 1.9 Å, while that for C-Si bonds was set at 2.0 Å, which is close to the 2.1 Å cutoff distance used in previous works 33,34 . Because carbon atoms can form bonds with both carbon and silicon atoms, the sp 2 and sp 3 contents reported here include both C-C and C-Si bonds.…”

Section: Resultsmentioning

confidence: 98%

Structure evolution during deposition and thermal annealing of amorphous carbon ultrathin films investigated by molecular dynamics simulations

Wang

Komvopoulos

2020

Sci Rep

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The evolution of the structure of amorphous carbon (a-C) films during deposition and thermal annealing is of significant interest from both the materials science and application perspectives. However, despite the voluminous literature of studies dealing with the deposition and physical properties of a-C films, basic understanding of the structure evolution due to phase change during film growth and heating is fairly sparse and empirical, presumably due to the lack of high-resolution instruments that can probe structural changes at the atomic and molecular levels in real time. Molecular dynamics (MD) is a powerful computational method for studying atomic/molecular-scale movement and interactions. Thus, the objective of this study was to perform MD simulations that provide insight into changes in the structure of ultrathin a-C films during deposition and annealing. Simulation results reveal a multi-layer film structure, even for a-C films as thin as ~20 Å, the existence of a deposition energy that yields a-C films with the highest sp3 content, the transient and steady-state stages of the structure evolution during annealing at different temperatures, and the changes in the hybridization state (mainly in the bulk layer) encountered during annealing at elevated temperatures. The MD results of this study are of particular importance to applications where the deposition conditions and operation temperature affect the structure and, in turn, the physical properties of ultrathin a-C films used as protective overcoats.

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“…In both sample series Si 4+ (Si2p 3/2 103.6 eV; 104.2 eV Si2p 1/2 ), Si 3+ (Si2p 3/2 103.6 eV; 104.2 eV Si2p 1/2 ) and in one case Si + (Si2p 3/2 103.6 eV; 104.2 eV Si2p 1/2 ) was detected [40,41]. Si 3+ appeared in higher concentration in the sample series (1) TiO 2 -SiO 2 -Ag, while Si + was evident only in (2) TiO 2 -SiO 2 -Ag [42]. …”

Section: Resultsmentioning

confidence: 99%

Photocatalytic, Morphological and Structural Properties of the TiO2-SiO2-Ag Porous Structures Based System

et al. 2015

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TiO2-SiO2-based nanocomposites with highly porous structures are gaining ever increasing attention due to their specific properties and large variability of synthesis pathways together with wide information on the impact of the synthesis on the activity of the catalyst. This thereby offers an alternative approach to traditional/commercially available photocatalysts. In our work TiO2-SiO2 based aerogels were obtained and modified with various amount of Ag nanoparticles, using different synthesis pathways. In the first instance their photocatalytic activity was examined in detail, by observing major differences toward salicylic acid and correlating them with their morphological and structural properties (investigating their mesoporous character, band-gap values, crystallinity grade etc.). Applying different techniques such as diffuse reflectance spectroscopy (DRS), X-ray diffraction measurements (XRD), transmission electron microscopy (TEM), Raman- and X-ray photoelectron spectroscopy (XPS) the nanoparticles and their composite morphological and structural details were successfully evaluated. Major differences were observed in the activity towards salicylic acid.

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Microstructure and surface roughness of graphite‐like carbon films deposited on silicon substrate by molecular dynamic simulation

Cited by 19 publications

References 58 publications

Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries

Computational Evaluation of Amorphous Carbon Coating for Durable Silicon Anodes for Lithium-Ion Batteries

Structure evolution during deposition and thermal annealing of amorphous carbon ultrathin films investigated by molecular dynamics simulations

Photocatalytic, Morphological and Structural Properties of the TiO2-SiO2-Ag Porous Structures Based System

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