Bölen, EmreDeligöz, EnginÖzışık, H.2025-07-142025-07-14202508842914https://dx.doi.org/10.1557/s43578-025-01515-9https://hdl.handle.net/20.500.12451/13299Monolayer Mo2C, a member of the MXene family, uniquely combines metallic and semiconducting properties, making it a promising candidate for various applications such as electronics, energy storage, thermoelectric, and spintronic. This study reported a comprehensive investigation of the structural, mechanical, dynamical, electronic, magnetic, and transport properties of pure and doped Mo2C monolayers using first-principles density functional theory. The transport properties are investigated in terms of transmission spectrum and pathways. The Mo2C shows dynamical and mechanical stability, auxetic behavior with negative Poisson's ratio, high isotropic mechanical stability and good electrical conductivity. Transition metal atoms, cobalt (Co) and copper (Cu) doping, were used to optimize the properties of the material. Electronic band structure analysis confirms the metallic nature of both pure and doped Mo2C. The result of the present study provides insight into how to improve the electronic transport properties of pure and doped Mo2C, which is used in spintronic applications.eninfo:eu-repo/semantics/openAccess2D MaterialsElastic PropertiesElectronic StructureMagnetic PropertiesArticle40453854710.1557/s43578-025-01515-985217162285WOS:001394088500001Q3