The influence of hydrogen concentration in amorphous carbon films on mechanical properties and fluorine penetration: a density functional theory and <i>ab initio</i> molecular dynamics study

Park, Hwanyeol; Woo, Daekwang; Lee, Jong Myeong; Park, Sejun; Lee, Sung‐Woo; Kim, Ho Jun; Yoon, Euijoon; Lee, Gun-Do

doi:10.1039/c9ra09328a

Cited by 11 publications

(2 citation statements)

References 51 publications

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“…All of the calculations were conducted by the Vienna Ab initio Simulation Package (VASP), which is based on DFT with the Perdew–Burke–Ernzerhof (PBE) functional set using a generalized-gradient approximation. , The PBE-D3 functional set was used based on the projector augmented wave approach with Kohn–Sham DFT energy corrected to include van der Waals interactions in all calculations. The PBE-D3 predictions predicted the electronic properties of numerous materials structures as reported by diverse studies of silicon structures, , TiN structures, ,, amorphous carbon structures, − and Al 2 O 3 structures. , The plane wave cut-off was set to 400 eV with a 3 × 3 × 1 k-mesh in all supercells. During the AIMD simulations, only Γ-point Brillouin zone integration, which is a relatively low-precision option, was used for computational efficiency.…”

Section: Methodsmentioning

confidence: 99%

First-Principles Investigation of Morphological Evolution of Tungsten Growth on Alumina Surfaces: Implications for Thin-Film Growth

Park

Han

Lim

et al. 2022

ACS Appl. Nano Mater.

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The fundamentals and interfacial interaction mechanism of tungsten-alumina heterostructures are not yet fully understood. Here, we present a first-principles investigation of the thermodynamic driving force responsible for the phase transition from amorphous to crystalline in the growth of a tungsten thin film on an alumina substrate. Density functional theory and ab initio molecular dynamics collectively provide a first-principles explanation of how amorphous tungsten films become thermodynamically favorable at finite nanoscales (0.7 nm). The growth of cubic tungsten films is energetically inhibited until the thickness exceeds 0.7 nm. An amorphous tungsten layer would therefore sustain conformal coverage below such a thickness. The approach described here can be applied to computational discovery and design of corrosion-resistant materials, alloys, and semiconductors, providing an ab initio framework to search for methods of optimizing both conductivity and interfacial adhesion. Other possible applications include the synthesis of energy-storage materials, solid-state batteries, and thin-film growth of semiconductor materials, particularly for the prediction of pathways for choosing polymorphs during growth.

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Section: Methodsmentioning

confidence: 99%

First-Principles Investigation of Morphological Evolution of Tungsten Growth on Alumina Surfaces: Implications for Thin-Film Growth

Park

Han

Lim

et al. 2022

ACS Appl. Nano Mater.

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“…Density functional theory (DFT), as a valuable tool for the investigation of microscopic reaction mechanisms, has been widely employed to calculate energy bands, adsorption energies, activation energies, surface diffusion barriers, and binding energies. − DFT calculations can help us thoroughly comprehend the polysilicon deposition reaction mechanism and obtain detailed information about the reaction, which can guide the production of polysilicon. DFT calculations for polysilicon CVD can be involved into gas phase reactions − and surface reactions. − The surface reaction mainly affects the surface growth of the silicon rods.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of the Effect of Surface Heteroatoms on Silane Dissociation

Gai,

Yi,

Ding

et al. 2023

J. Phys. Chem. C

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With the rapid development of renewable energy and semiconductor industries, the preparation of high-quality polysilicon has received more and more attention. Chemical vapor deposition (CVD) is one of the most important methods for high-quality polysilicon fabrication. In this paper, density-functional theory (DFT) is employed to investigate the effect of surface heteroatoms on the growth of polysilicon prepared by CVD. The dissociation activation energy of silane and the migration energy barrier of surface silicon atoms are calculated on three types of silicon (111) surfaces, including a clean silicon surface, a silicon surface with oxygen, and a silicon surface with hydrogen. The calculation results reveal that the activation energy of silane dissociation on the clean silicon surface is 1.71 eV, higher than 1.04 eV on oxidized silicon surfaces and similar to 1.74 eV on silicon surfaces with hydrogen. Therefore, on a partially oxidized silicon substrate silicon deposition would preferentially occur in the oxidized region. On a hydrogenated silicon substrate, silicon deposition would uniformly take place over the entire surface. Furthermore, surface migration barriers of silicon atoms are calculated, with values of 0.27 0.24, and 0.05 eV on clean, oxidized, and hydrogenated surfaces, respectively. The lower migration barriers on the hydrogenated substrate indicate more uniform silicon deposition. Subsequently, this finding is confirmed by experimental evidence. This study provides a theoretical basis for the preparation of high-quality polysilicon and serves as valuable operational guidance for industry-level production of uniform and dense polysilicon rods.

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Boron-doped amorphous carbon deposited by DC sputtering for a hardmask: Microstructure and dry etching properties

Kim

Ryu

et al. 2023

Applied Surface Science

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The influence of hydrogen concentration in amorphous carbon films on mechanical properties and fluorine penetration: a density functional theory and ab initio molecular dynamics study

Abstract: Amorphous carbon films have attracted significant attention due to their superior mechanical and electronic properties, making them a strong candidate as an etch hard mask material for the fabrication of future integrated semiconductor devices.

Cited by 11 publications

References 51 publications

First-Principles Investigation of Morphological Evolution of Tungsten Growth on Alumina Surfaces: Implications for Thin-Film Growth

First-Principles Investigation of Morphological Evolution of Tungsten Growth on Alumina Surfaces: Implications for Thin-Film Growth

First-Principles Study of the Effect of Surface Heteroatoms on Silane Dissociation

Boron-doped amorphous carbon deposited by DC sputtering for a hardmask: Microstructure and dry etching properties

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