Theoretical Study of the Magnetic Mechanism of a Pca21 C₄N₃ Monolayer and the Regulation of Its Magnetism by Gas Adsorption.

ABSTRACT: For metal-free low-dimensional ferromagnetic materials, a hopeful candidate for next-generation spintronic devices, investigating their magnetic mechanisms and exploring effective ways to regulate their magnetic properties are crucial for advancing their applications. Our work systematically investigated the origin of magnetism of a graphitic carbon nitride (Pca21 C₄N₃) monolayer based on the analysis on the partial electronic density of states. The magnetic moment of the Pca21 C₄N₃ originates from the spin-split of the 2p_z orbit from special carbon (C) atoms and 2p orbit from N atoms around the Fermi energy, which was caused by the lone pair electrons in nitrogen (N) atoms. Notably, the magnetic moment of the Pca21 C

SUBMITTER: Zhao D 

PROVIDER: S-EPMC11547585 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature