First-principles calculations of Cu adsorption on an H-terminated Si surface

Research output: Contribution to journalArticleScientificpeer-review


Research units

  • Nagoya University


In this study, we use first-principles simulations to study the adsorption of copper onto H-terminated and partially OH-terminated silicon surfaces. We show that, in contrast to previous studies, copper adsorbs strongly to the H-terminated silicon surface and that the adsorption energy is significantly dependent on the local bonding environment. The addition of a hydroxide group increases the average adsorption energy while reducing the range of adsorption energies due to the strong interaction between copper and oxygen. Our results predict that copper will generally prefer to adsorb at dihydride sites on the surface, agreeing with experimental studies of copper nucleation. The adsorption energy hierarchy predicted by the calculations strongly supports the suggestion that copper acts as a micromask in wet chemical etching, blocking reactive sites.


Original languageEnglish
Article number075315
Pages (from-to)1-8
Number of pages8
JournalPhysical Review B
Issue number7
Publication statusPublished - 2007
MoE publication typeA1 Journal article-refereed

    Research areas

  • Copper, DFT, Etching, Silicon

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