Manipulating electronic, magnetic and optical properties of C3N monolayer through doping a 4d series transition metal atom

Abstract

The influence of introducing a 4d series transition metal atom into the C₃N monolayer on its electronic structure, magnetic and optical characteristics is studied using density functional theory. With an indirect band gap of 1.128 eV, the C₃N monolayer has semiconductor properties, and the introduction of defect significantly enhances its conductivity. By substituting C or N atom with transition metals, the electronic structure was diversified, with doping by Y, Ag, and Cd resulting in a transformation to a metallic state, while Tc doping exhibited semi-metallic characteristics. When transition metal modifications are applied to the surface of C₃N, the majority of the systems exhibit spin-polarization phenomena, displaying characteristics of dilute magnetic semiconductors. Furthermore, substitutional doping was found to open new opportunities for the application of C₃N materials in the infrared region. Therefore, various 4d transition metal atoms can be employed for the modification of monolayer C₃N through different methods, providing strong support for the development of magnetic nanoscale and spin-based electronic devices.