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

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...

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Bibliographic Details
Published in:Nanoscale 2019-03, Vol.11 (13), p.6023-6035
Main Authors: Lee, Taehun, Lee, Yun-Jae, Palotás, Krisztián, Lee, Giyeok, Stampfl, Catherine, Soon, Aloysius
Format: Article
Language:English
Subjects:
Bulk density
Charge transfer
Computer simulation
Density functional theory
Density of states
First principles
Gold
Microprocessors
Molybdenum oxides
Molybdenum trioxide
Oxidation
Substrates
Valence
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Summary: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.
ISSN:2040-3364
2040-3372
DOI:10.1039/c8nr10278c