TiN film growth on misoriented TiN grains with simultaneous low-energy bombardment: Restructuring leading to epitaxy

We perform large-scale molecular dynamics simulations of TiN deposition at 1200 K on TiN substrates consisting of under-stoichiometric (N/Ti = 0.86) misoriented grains. The energy of incoming Ti atoms is 2 eV and that of incoming N atoms is 10 eV. The simulations show that misoriented grains are reoriented during the early stages of growth, after which the film grows 001 epitaxially and is nearly stoichiometric. The grain reorientation coincides with an increase in film N/Ti ratio. As the grains reorient, additional nitrogen can no longer be accommodated, and the film composition becomes stoichiometric as the overlayer grows epitaxially.Funding Agencies|Swedish Research Council (VR) Linkoping Linnaeus Initiative LiLi-NFM [2008-6572]; Swedish Government Strategic Research Area Grant in Materials Science on Advanced Functional Materials; Knut and Alice Wallenberg FoundationKnut & Alice Wallenberg Foundation; Olle Engkvist Foundation; VinnovaVinnova [2016-05156]; Swedish Research Council (VR)Swedish Research Council [2009-00971, 2013-4018, 2014-5790]