Overall reaction mechanism for a full atomic layer deposition cycle of W films on TiN surfaces: first-principles study

Abstract

We investigated the overall ALD reaction mechanism for W deposition on TiN surfaces based on DFT calculation as well as the detailed dissociative reactions of WF6.

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 challenge presented by using a high voltage to speed up program/erase functions in memory devices creates a need for crystalline phases that can improve the conductivity of the metal gate in memory structures. Tungsten films are commonly used as metal gates due to their relatively high conductivity compared with other candidate metallic materials, which improves the performance of memory devices. , …”

“…Tungsten films are commonly used as metal gates due to their relatively high conductivity compared with other candidate metallic materials, which improves the performance of memory devices. 8,9 Growing tungsten films using atomic layer deposition (ALD) is the most successful process among elemental metal ALD processes. ALD-W uses the well-known tungsten precursor, WF 6 , and a reducing agent of borane or a silane compound.…”

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%).…”