摘  要：随着集成电路器件尺寸的持续缩小，互连线越来越成为制约其发展的瓶颈问题。铜互连的出现解决了铝互连的传输延迟和电迁移问题，但是铜与扩散阻挡层的粘附性较差,因此将钌作为粘附层与其他材料复合用作扩散阻挡层。本论文基于第一性原理计算软件Castep，对铜在钌（0001）表面的粘附性做了初步模拟研究，并探讨了覆盖率和杂质原子对粘附性的影响。

关键词：铜互连，扩散阻挡层，钌，第一性原理

Abstract：With continuous scaling down of the devices, the material and process of interconnect technology also require corresponding innovation. To solve the increase of RC delay and electromigration, Al metallization is replaced by Cu. But the  adhesion between copper and diffusion barrier isn’t solid enough, so we combine Ru with other material together as diffusion barrier. In this paper we studied Cu absorbed on Ru(0001) surface which in first-principles calculation software Castep. We also discussed the influence of coverage and foreign atoms on absorbtion.

Key words: Cu metallization, diffusion barrier, Ru, first-principles