A Systematic Study of the Structural, Electronic and Optical Properties of 3d, 4d and 5d Binary Transition Metal Arsenides TMAs2 (TM = Fe, Ru, Os)

Abstract

The transition metal arsenides TMAs₂ are one of the most inorganic materials, which have been explored intensively in recent decades due to their amazing properties and potential applicatioSns in semiconductor technology. For this motive, we are interested in investigating the structural, electronic, and optical properties of the 3d, 4d, and 5d based arsenides TMAs₂ (TM = Fe, Ru, Os) using the FP-APLW method. The equilibrium parameters reveal that TMAs₂ crystallize in an orthorhombic structure (Pnnm). The thermodynamic stability of TMAs₂ has been confirmed by their formation energy (\({E}_{f}\)) and cohesive energy (\({E}_{c}\)). Band structures depicted that TMAs₂ have semiconductor nature with a narrow bandgap of 0.263 eV (FeAs₂), 0.481 eV (RuAs₂), and 0.606 eV (OsAs₂). The calculated DOSs reveal that the Fe-3d, Ru-4d and Os-5d orbitals have the most dominant contribution at the top of valence bands close to E_F. In addition, TMAs₂ show amazing optical responses like high absorption, conductivity, and refractivity in the visible light range. Importantly, the present results underscore the potential and suitability of semiconductors TMAs₂ for optoelectronics and spintronics applications.