Cu adhesion on tantalum and ruthenium surface: Density functional theory study

This work reports a first-principles study of copper adhesion on Ta(110) and Ru(0001) surface with the density functional theory. Adsorption energy, electron density difference, and geometrical structures of Cu on pure, oxygen, and nitrogen doped Ta(110), Ru(0001) surfaces, and Ru doped Ta(110) surface were investigated. By analyzing the calculated results and the existing experimental results, it is found that although Ta has stronger chemical interaction with Cu, its larger lattice mismatch with Cu, and easy oxidation and nitridation make Ta a poorer Cu adhesion layer in comparison with Ru. The adhesion ability of Cu on Ta can be improved by doping Ru in Ta. The agglomeration of Cu on Ta or Ru is also studied. The calculation results show that Cu adsorbed on Ta(110) surface is more likely to be desorbed and agglomerated on the top of the second Cu atom layer. The substitutional oxygen O in Ta will stimulate the agglomeration of Cu on the Ta surface. © 2010 American Institute of Physics.