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.
Bibliographical noteFunding Information:
We gratefully acknowledge support from the Ministry of Science and ICT under the National Research and Development Program (2017M3A7B4032124) and the Creative Materials Discovery Program (2018M3D1A1058536). This work has been supported (in part) by the Yonsei University Future-leading Research Initiative of 2017 (2018-22-0039). Computational resources have been kindly provided by the Australian National Computational Infrastructure. K. P. acknowledges support of the Slovak Academy of Sciences project No. SASPRO-1239/02/01 and of the National Research, Development, and Innovation Office of Hungary Project No. FK124100. We appreciate Mr. Younghyuk Lee for fruitful discussions of this work.
All Science Journal Classification (ASJC) codes
- Materials Science(all)