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TT: Fachverband Tiefe Temperaturen
TT 38: Frontiers of Electronic Structure Theory: Nuclear Dynamics, Methods (jointly with O, HL)
TT 38.11: Talk
Tuesday, March 17, 2015, 13:15–13:30, MA 004
Ti and N adatom diffusion on, and N2 desorption from TiN(001) surfaces via ab initio and classical molecular dynamics — •Davide G. Sangiovanni1, Daniel Edström1, Lars Hultman1, Ivan Petrov1,2, Valeriu Chirita1, and Joe E. Greene1,2 — 1Thin Film Physics, IFM, Linköping University, Sweden — 2University of Illinois, Urbana-Champaign, Illinois, USA
We use classical and ab initio molecular dynamics to investigate fundamental atomistic processes and surface properties responsible for TiN surface evolution during thin film growth. The rate of adatom migration and N2 desorption events are determined as a function of temperature to extract activation energies, attempt frequencies, and diffusion coefficients. Ti adatoms (Tiad), highly mobile on TiN(001) terraces, diffuse among fourfold hollow sites, primarily along <100> channels via single and long jumps. Tiad jumps on TiN(001) are highly correlated; an effect which leads to smaller diffusion coefficients than those determined via adatom random walks. Due to strong bonds formed with underlying N surface (Nsurf) atoms, N adatoms (Nad) are considerably less mobile on TiN(001) than Ti adatoms. After several Nad/Nsurf-pair exchange reactions, with very few Nad jumps among neighboring stable surface sites, the Nad/Nsurf pair desorbs, leaving an anion surface vacancy which acts, in turn, as a catalyst for N2 dissociative chemisorption. This pathway for N2 desorption from TiN(001) is considerably more probable than N adatom recombination, which is kinetically hindered due to short-range Nad/Nad repulsive interactions.