Stable monolayer of the RuO₂ structure by the Peierls distortion

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.

KEYWORDS:

• Density functional theory
• metal dichalcogenides
• two-dimensional materials
• charge density wave
• Peierls distortion

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