Thermodynamic insights into interfacial interactions in TiN/amorphous Al₂O₃ heterostructures: ab initio molecular dynamics and first principles investigation

Abstract

The nature and the mechanism of the film interaction with the substrate at the film/substrate interface are still far from being fully understood.

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

“…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.…”

“…Al 2 O 3 is widely used as a high-κ dielectric oxide that lowers the electric field across the blocking oxide and reinforces the electric field across the tunneling oxide, resulting in enhanced speed and reduced applied voltage and producing a program/erase mechanism for memory devices. , …”

Quantitative analysis of molecular surface: systematic application in the sodiation mechanism of a benzoquinone-based pillared compound as a cathode

“…[16][17][18] Additionally, some reports indicated that the redox voltage of organic molecular crystals could be reliably predicted by first-principles calculations. [19][20][21] In contrast, few theoretical research studies focused on the sodiation process of single-molecule organics in non-periodic systems.…”

“…16–18 Additionally, some reports indicated that the redox voltage of organic molecular crystals could be reliably predicted by first-principles calculations. 19–21 In contrast, few theoretical research studies focused on the sodiation process of single-molecule organics in non-periodic systems. Unfortunately, these small-molecule organic materials cannot be investigated by the abovementioned crystal simulation methods, despite having excellent potential for sodium storage.…”