First-principles investigation of Cu/Ti-TM/Si (TM=W, Ru) interfaces: Role of Ti-TM binary alloys as diffusion barrier layers

Abstract

This study employs first-principles calculations to investigate the role of Ti-TM (TM=W, Ru) binary alloys as diffusion barrier layers in Cu/Ti-TM/Si interfaces, which are critical for enhancing the performance and reliability of microelectronic devices. The calculated results reveal that TiRu and Ti4W12 alloys exhibit exceptional stability and low contact resistance, outperforming traditional Cu/Si interfaces. The introduction of these alloys into the interface structure results in a reduced Cu s-d coupling effect, which is pivotal for inhibiting Cu diffusion. Additionally, the presence of pseudogap features and enhanced electron distribution at the interface indicate strong atomic interactions, contributing to the formation of covalent bonds and further improving barrier properties. The findings suggest that TiRu and Ti4W12 alloys are promising candidates for diffusion barrier layers, offering a balance of low contact resistance, thermal stability, and effective Cu diffusion inhibition. Therefore, from the results, it is concluded that the formation of the new interface structure will improve performance in various aspects, and thus the strategy can be applied in various directions, such as new energy materials, electronic materials, and so on. In addition, the combination of the previous work and the present work suggests that Ti-based alloys have the potential to be used as diffusion barrier materials.