The structural, electronic, elastic and thermodynamics properties of 2D transition-metal electride Y₂C via first-principles calculations

Physical properties of layered structure heavy rare earths hypocarbide Y₂C has been investigated via first-principles calculations within the framework of density functional theory. The lattice parameters are in good agreement with the experimental data. The energy band, total density of states of Y₂C and the partial density of states for Y and C atoms were investigated. Y₂C exhibits a typical semimetallic character, due to the strong overlap of the Y-4d and N-2p orbitals near the Fermi level. The elastic and thermodynamics properties are also calculated. From our results, we observe that Y₂C is mechanically and dynamical stable and behaves in a brittle manner. In addition, the electron-phonon coupling constant λ is 0.33, and superconducting transition temperature T_C is 0.33 K (μ^∗ = 0.1). - Highlights: • The physical properties of 2D transition-metal electride Y₂C were investigated. • The band structures exhibits a semimetallic character. • The Fermi level is dominated by the Y-4d and N-2p states. • The thermodynamics properties were obtained from the calculated total phonon DOS. • The superconducting transition temperature T_C is 0.33 K.