Effects of H₂ and N₂ treatment for B₂H₆ dosing process on TiN surfaces during atomic layer deposition: an ab initio study

Abstract

Our results showed the effects of H2 and N2 treatment on TiN surfaces, using density functional theory calculations. These imply that the understanding of gas treatment gives us insight into improving the W ALD process for future memory devices.

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

“…24,25 The PBE-D3 functional set 26 was used based on the projector augmented wave approach 27 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, 28,29 TiN structures, 8,30,31 amorphous carbon structures, 32−35 and Al 2 O 3 structures. 6,36 The plane wave cutoff was set to 400 eV with a 3 × 3 × 1 k-mesh in all supercells.…”

“…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.…”

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

“…30,31 This method was made to search one of the various states near the transition-state along the reaction path, converging at the highest saddle point. [32][33][34][35] Fig. 1 shows the nal atomic structures of 64 C atom-containing a-C lms with an increase in the atomic density (3.2 to 4.0 g cm À3 ) and hydrogen concentrations (15.6 to 31.2 at%).…”