With the combination of first principle calculations and thermodynamics, a predictive fabrication to modify structure and phase was developed.

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In the fabrication process of memory devices, a void-free tungsten (W) gate process with good conformability is very important for improving the conductivity of the W gate, leading to enhancement of device performance.

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We investigated the effects of nitrogen doping in amorphous carbon layers on the diffusion of fluorine atoms based on density functional theory calculations. For N doping at both substitutional and interstitial sites, the F atom binds to the surrounding C atoms rather than the N atom during structural relaxation due to the electrostatic repulsion between N and F atoms. Furthermore, the diffusion barriers associated with the F atom passing by the N atom are extremely large (5.19 eV for substitutional N doping and 4.77 eV for interstitial N doping), primarily due to the electrostatic repulsion originating from the strong electronegativities of both atoms. The results clearly show that N doping increases the diffusion barrier of the F atom, thereby suppressing the diffusion of the F atom. The findings provide information about the role of N doping in amorphous carbon layers and yield insights for improving the fabrication processes of future integrated semiconductor devices.