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.