Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111)

Taehun Lee, Yun Jae Lee, Krisztián Palotás, Giyeok Lee, Catherine Stampfl, Aloysius Soon

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Abstract

Ultrathin oxidic layers of Mo (i.e. O/Mo) on the Au(111) substrate are investigated using first-principles density-functional theory calculations. Various polymorphic structural models of these O/Mo layers are proposed and compared with previous experimental results-covering both spectroscopic and microscopic approaches of characterization. We find that, through the control of metal-oxygen coordination in these ultrathin oxidic O/Mo films on Au(111), the oxidation state of Mo atoms in the O/Mo layers can be modulated and reduced without intentional creation of oxygen vacancies. This is also assisted by a charge transfer mechanism from the Au substrate to these oxidic films, providing a direct means to tune the surface electronic properties of ultrathinoxide films on metal substrates.

Original languageEnglish
Pages (from-to)6023-6035
Number of pages13
JournalNanoscale
Volume11
Issue number13
DOIs
Publication statusPublished - 2019

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

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    Lee, T., Lee, Y. J., Palotás, K., Lee, G., Stampfl, C., & Soon, A. (2019). Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111). Nanoscale, 11(13), 6023-6035. https://doi.org/10.1039/C8NR10278C