title: Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study.
abstract: Processes for the deposition of copper films on transition metal barrier layers by means CVD using organometallic precursors are often found to lead to poor adhesion characteristics of the grown film. By means of first-principles molecular dynamics simulations, we show that the source of the problem is the strong reactivity of the surfaces toward the precursors, which decompose spontaneously upon contact with the surface leading to contamination of the interface. Our simulations consider Ti, Ta, and W as barrier layers, and Cu(hfac)-(tmvs) as precursor. In contrast, we show that surfaces of these metals properly passivated with nitrogen, in such a way that only N atoms are exposed on the surface, are much less active and do not lead to decomposition of the precursor. We propose this passivation procedure as a practical solution to the adhesion problem.
authors.affiliation: Institut de Ciència de Materials de Barcelona-CSIC, E-08193 Bellaterra, Barcelona, Spain.
authors.forename: Eduardo
authors.initials: E
authors.lastname: Machado
authors.forename: Marcin
authors.initials: M
authors.lastname: Kaczmarski
authors.forename: Benoît
authors.initials: B
authors.lastname: Braida
authors.forename: Pablo
authors.initials: P
authors.lastname: Ordejón
authors.forename: Diwakar
authors.initials: D
authors.lastname: Garg
authors.forename: John
authors.initials: J
authors.lastname: Norman
authors.forename: Hansong
authors.initials: H
authors.lastname: Cheng
mesh_terms: D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D006358:Hot Temperature; D008956:Models, Chemical; D008968:Molecular Conformation; D013499:Surface Properties; D013635:Tantalum / Q000737:chemistry*; D014025:Titanium / Q000737:chemistry*; D014414:Tungsten / Q000737:chemistry*; D014835:Volatilization
chemical_list: D013635:Tantalum; D003300:Copper; D014025:Titanium; D014414:Tungsten