ABSTRACT
In this paper, we presented a stable two-dimensional ruthenium dioxide monolayer by using first-principles calculations within density functional theory. In contrast to ordinary hexagonal and octahedral structures of metal dichalcogenides, RuO2 is stable in the distorted phase of the structure as a result of occurring charge density wave. A comprehensive analysis including the calculation of vibration frequencies, mechanical properties, and ab initio molecular dynamics at 300 K affirms that RuO2 monolayer structure is stable dynamically and thermally and convenient for applications at room temperature. We also investigated the electronic and optical properties of RuO2 and it is found that RuO2 has of 0.74 eV band gap which is in the infrared region and very suitable for infrared detectors.
Acknowledgments
Computing resources used in this work were provided by the TUBITAK (The Scientific and Technical Research Council of Turkey) ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e Infrastructure).
Disclosure statement
No potential conflict of interest was reported by the authors.
ORCID
Fatih Ersan http://orcid.org/0000-0003-0049-105X