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- W4293524715 abstract "Epitaxy by Chemical Vapor Deposition (CVD) is a commonly used technique for the growth of Si alloys in microelectronic devices. In this work, we perform Density Functional Theory (DFT) simulations to study the impact of H coverage on the dissociative adsorption of silane on a Si(001) surface. Silane adsorption is systematically found thermodynamically favorable but its kinetics is limited by H 2 desorption which exhibits an activation energy of 2.4 eV. In addition, our calculations suggest that hydrogenated surfaces tend to reduce the adsorption activation energies compared to uncovered surfaces. This work provides an atomistic description of the SiH 4 adsorption mechanisms and associated energies for the modeling of the epitaxial deposition process using large scale simulation methods. • SiH 4 dissociative adsorption on Si(001) surface is studied using ab initio methods • H coverage on Si(001) facilitates SiH 4 adsorption • SiH 4 adsorption on H passivated Si(001) is kinetically limited by H 2 desorption" @default.
- W4293524715 created "2022-08-30" @default.
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- W4293524715 date "2022-11-01" @default.
- W4293524715 modified "2023-10-02" @default.
- W4293524715 title "Impact of hydrogen coverage on silane adsorption during Si epitaxy from ab initio simulations" @default.
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- W4293524715 doi "https://doi.org/10.1016/j.sse.2022.108441" @default.
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