High Curie temperature and excellent spin transport properties in one-dimensional ferromagnetic semiconductors CrS3 and CrS2Se

Low-dimensional magnetic semiconductors hold transformative potential for next-generation spintronics. Here, our study employs first principles calculations combined with phonon spectra, MonteCarlo simulations, and nonequilibrium Green’s function methods to investigate the structural stability, magnetism, and spin-dependent transport in one-dimensional ferromagnetic semiconductors CrS3 and CrS2Se. Both materials exhibit dynamic/thermodynamic stability (formation energies: -4.03 eV and -3.85 eV) in a chain structure, displaying intrinsic ferromagnetism with Curie temperatures (TC) of 172 K and 195 K. Under 6% tensile strain, TC rises to 263 K and 295 K, approaching room temperature applicability. Electronic structure reveals indirect bandgaps of 0.46 eV and 0.29 eV (PBE+U), with valence/conduction edges dominated by S(Se)-p and hybridized Cr-d–S(Se)-p states. Spin transport simulations demonstrate near perfect spin-filtering efficiency in parallel magnetization and significant rectification in antiparallel configurations, positioning these materials as promising candidates for multifunctional nanoscale spintronic devices.