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Two contributions from the group are now published in a special issue of Microelectronics Engineering which contains original paper from the “Materials for advanced metallization conference 2014” held in Chemnitz, Germany.

The contribution of Xiao deals with simulations of the surface chemistry of copper ALD precursors  [bibcite key=hu2015simulation]. Based on DFT simulations, the gas phase as well as the surface chemistry of copper precursors is studied. By using a thermodynamic model, equilibrium compositions of gas phase and surface species are analyzed. From his calculations Xiao concludes, that combustion is the most likely mechanism for copper oxide ALD.

A second contribution in this issue is authored by Florian an Andreas. Their work deals with various aspects of metal-decorated CNTs and CNT-metal contacts [bibcite key=fuchs2015interaction]. DFT-calculations are employed again in order to calculate the strength of metal-CNT interactions and the stability of adatoms. For the case of Pd atoms, only small barriers are hindering the adatom mobility. The presence of adatoms is also modifying the band gap of semiconucting CNTs. Thus, variation of adatom density allows for a systematic tuning of its electronic properties.