Super-stretchability in two-dimensional RuCl3 and RuBr3 confirmed by first-principles simulations

Two-dimensional (2D) materials have attracted the interests of various research communities in material science due to their unique properties and broad application prospects. The experimental advances achieved during the last decade facilitate the fabrication of novel 2D structures with a wide range of applications in nanodevices. A recent experimental study (Nat. Commun. v.7, 13774, 2016) provided a synthesis route and confirmed the structural and electronic properties of novel 2D layered RuCl₃ nanosheets. These materials have displayed Kitaev physics. Owing to its stable atomic lattice and very appealing magnetic properties, the single layer RuCl₃ is an important material for producing chemical catalysts with applications in nanoelectronics. Motivated by recent experimental advances, we conducted first-principles calculations to study the dynamic behaviour and mechanical characteristics of pristine RuCl₃ and RuBr₃ in their single-layer form. We performed spin-polarized density functional theory calculations of specimen subjected to uniaxial tensile loading to predict the mechanical/failure properties of these novel 2D materials. Analyzing the phonon dispersions confirmed the dynamic stability of the stress-free atomic lattices. Our density functional theory (DFT) results also reveal important mechanical properties of RuCl₃/RuBr₃ as a class of super-stretchable 2D materials which are appealing for nanodevices.