Atomistic simulation study of the diffusion and growth mechanisms of Ti thin films on Si(100) surfaces for betavoltaic cell

HZ Zhang and KH Long and YZ Han and CK Shen and MH Tu and BL Zhang, NUCLEAR SCIENCE AND TECHNIQUES, 36, 165 (2025).

DOI: 10.1007/s41365-025-01741-0

The nucleation and growth behaviors of Ti thin films on Si(100) surfaces at 500 K were investigated via molecular dynamics and Monte Carlo methods. This study focuses on the nucleation characteristics, growth mode, crystal structure, and surface structure of Ti thin films for use in betavoltaic cells. The results demonstrate that at the initial stage of deposition, the Ti film mixes with the Si substrate at the interface. The surface roughness of the Ti film is influenced by the deposition atomic rate, which is associated with the crystal structure transition in the film, and the stable hexagonal close-packed (HCP) grains in the film are frequently accompanied by the presence of dislocations with an face-centered cubic (FCC) laminated structure. As the deposition rate increases, the growth behavior of the Ti film transitions from random growth orientation to selective growth orientation. Furthermore, the adsorption energies of Ti at different sites on the Si(100)p(2x\documentclass12ptminimal \usepackageamsmath \usepackagewasysym \usepackageamsfonts \usepackageamssymb \usepackageamsbsy \usepackagemathrsfs \usepackageupgreek \setlength\oddsidemargin-69pt \begindocument$$\times$$\enddocument2) surface were calculated. This was performed to identify the optimal diffusion path of the Ti atoms on the Si(100) surface, which was then found via the transition state search method.

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