A combined molecular dynamics/Monte Carlo simulation of Cu thin film growth on TiN substrates: Illustration of growth mechanisms and comparison with experiments

R Namakian and BR Novak and XM Zhang and WJ Meng and D Moldovan, APPLIED SURFACE SCIENCE, 570, 151013 (2021).

DOI: 10.1016/j.apsusc.2021.151013

Using a sequential molecular dynamics (MD)/time-stamped force-bias Monte Carlo (tfMC) algorithm to simulate the deposition of Cu species onto a TiN(001) substrate at 600 K, it is shown for the first time that at the very early stage of growth, BCC-Cu grows pseudomorphically on the TiN(001) substrate as a very thin continuous film with the BCC-Cu 001//TiN001 growth direction. By increasing the thickness of the Cu thin film, however, the film transforms through the Nishiyama-Wasserman mechanism from BCC into predominantly FCC-Cu with abundant nanotwins, which is the same type of structure obtained in the experiment conducted here via a de magnetron sputter deposition technique to grow Cu on TiN(001) at 105 degrees C. In agreement with the experimental observations in the literature, the devised MD/tfMC is employed further to reveal that on the N-terminated TiN(111), Cu shows a very poor wettability, and FCC-Cu(111) grows vertically in the form of tall 3D islands. On Ti-terminated TiN(111) surface, however, FCC-Cu(111) initially grows in the form of 2D islands with high wettability. With additional Cu deposition, a triangular misfit dislocation network is generated at the Cu(111)//Ti-terminated TiN(111) interface with subsequent formation of a two-layer nanotwin with its twinning plane parallel to the surface substrate.

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