First-principles simulations of copper diffusion in tantalum and tantalum nitride

Tantalum-based Diffusion Barriers for Copper Metallization

Melting curve of tantalum from first principles

S. Taioli,1 C. Cazorla,2,3 M. J. Gillan,2,3 and D. Alfè1,2,3 1Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom 2Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom 3London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom Received 2 Fe...

First principles force field for metallic tantalum

We develop a many-body force field (FF) for tantalum based on extensive ab initio quantum mechanical (QM) calculations and illustrate its application with molecular dynamics (MD). As input data to the FF we use ab initio methods (LAPW-GGA) to calculate: (i) the zero temperature equation of state (EOS) of Ta for bcc, fcc, and hcp crystal structures for pressures up to ∼500 GPa, and (ii) elastic ...

Tantalum Carbide and Nitride Diffusion Barriers for Cu Metallisation

The reactions in the Si/TaC/Cu and Si/Ta2N/Cu metallisation systems were investigated by x-ray diffraction, Rutherford backscattering, scanning electron microscope and the transmission electron microscopy. The results were then combined with the assessed ternary SiTa-C, Ta-C-Cu, Si-Ta-N and Ta-N-Cu phase diagrams. It was found that both barriers ultimately failed due to diffusion of Cu through ...

First principles study of oxygen vacancy defects in tantalum pentoxide

First principles total energy calculations were performed to characterize oxygen vacancy defects in tantalum pentoxide (Ta2O5). A simplified version of the crystalline orthorhombic phase of Ta2O5 was used in this study. Results indicate that O vacancies in Ta2O5 can be broadly classified based on their location in the lattice. One type of vacancy that occupies the ‘‘in-plane’’ sites displays de...