Görkan, TaylanDemirci, SalihJahangirov, S.Gokoglu, GökhanAktürk, Ethem2021-01-142021-01-142020closedAccess1463-90761463-9084https://doi.org/10.1039/d0cp01990ahttps://hdl.handle.net/20.500.12587/12631Gokoglu, Gokhan/0000-0002-2456-6397; Akturk, Ethem/0000-0002-1615-7841; Gorkan, Taylan/0000-0003-0411-3734; Demirci, Salih/0000-0002-1272-9603The design and realization of novel 2D materials and their functionalities have been a focus of research inspired by the successful synthesis of graphene and many other 2D materials. In this study, in view of first principles calculations, we predict a novel 2D material ruthenium carbide (RuC) in graphene-like honeycomb hexagonal lattice with planar geometry. Phonon dispersion spectra display a dynamically stable structure. Comprehensive molecular dynamics calculations confirm the stability of the structure up to high temperatures as approximate to 1000 K. The system is a narrow gap semiconductor with a band gap of 53 meV (345 meV) due to GGA-PBE (HSE) calculations. Band gap exhibits significant changes by applied strain. Elastic and optical properties of the system are examined in monolayer form. RuC/RuC bilayer, RuC/graphene and RuC/h-BN heterostructures are also investigated. By calculating the phonon dispersion it is verified that RuC bilayer is the most stable in AA type-stacking configuration where Ru and C atoms of both layers have identical lateral coordinates. The effects of atomic substitutions on electronic band structures, acting as p-type and n-type doping, are revealed. A novel 3D RuCLi structure is also predicted to be stable and the isolation of its monolayer forms are discussed. Ruthenium carbide, as a 2D material which is dynamically and thermally stable, holds promise for applications in nanoelectronics.eninfo:eu-repo/semantics/closedAccessArticle2227154881549510.1039/d0cp01990a2-s2.0-8508827761832602517Q1WOS:000549894000031Q1