Single-monolayer SiNx embedded in TiN: A first-principles study

First-principles study of the SiNx/TiN(001) interface

New understanding of hardening mechanism of TiN/SiNx-based nanocomposite films

In order to clarify the controversies of hardening mechanism for TiN/SiNx-based nanocomposite films, the microstructure and hardness for TiN/SiNx and TiAlN/SiNx nanocomposite films with different Si content were studied. With the increase of Si content, the crystallization degree for two series of films firstly increases and then decreases. The microstructural observations suggest that when SiN...

Exploring Ag(111) Substrate for Epitaxially Growing Monolayer Stanene: A First-Principles Study

Stanene, a two-dimensional topological insulator composed of Sn atoms in a hexagonal lattice, is a promising contender to Si in nanoelectronics. Currently it is still a significant challenge to achieve large-area, high-quality monolayer stanene. We explore the potential of Ag(111) surface as an ideal substrate for the epitaxial growth of monolayer stanene. Using first-principles calculations, w...

Modelling the onset of oxide formation on metal surfaces from first principles

The formation of ultrathin oxide layers on metal surfaces is a non-thermally-activated process which takes place spontaneously at very low temperatures within nanoseconds. This paper reports mechanistic details of the initial oxidation of bare metal surfaces, in particular Al(111) and TiN(001), as obtained by means of first-principles molecular dynamics modelling within the Density-Functional T...

Fabrication of Si heterojunction solar cells using P-doped Si nanocrystals embedded in SiNx films as emitters

Si heterojunction solar cells were fabricated on p-type single-crystal Si (sc-Si) substrates using phosphorus-doped Si nanocrystals (Si-NCs) embedded in SiNx (Si-NCs/SiNx) films as emitters. The Si-NCs were formed by post-annealing of silicon-rich silicon nitride films deposited by electron cyclotron resonance chemical vapor deposition. We investigate the influence of the N/Si ratio in the Si-N...