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Published on: September 28, 2020
Polymorphic expressions of ultrathin oxidic layers of Mo on Au(111)
Taehun Lee1, Yun-Jae Lee, Krisztián Palotás
1Department of Materials Science & Engineering and Center for Artificial Synesthesia Materials Discovery, Yonsei University, Seoul 03722, Republic of Korea. aloysius.soon@yonsei.ac.kr.
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.
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