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

Abstract Low-dimensional magnetic semiconductors hold transformative potential for next-generation spintronics. Here, our study employs first principles calculations combined with phonon spectra, Monte Carlo simulations, and nonequilibrium Green’s function methods to investigate the structural stability, magnetism, and spin-dependent transport in one-dimensional ferromagnetic semiconductors CrS 3 and CrS 2 Se. 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 ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:msub> <mml:mi>T</mml:mi> <mml:mrow> <mml:mi mathvariant="normal">C</mml:mi> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> ) of 172 K and 195 K. Under 6% tensile strain, <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mrow> <mml:msub> <mml:mi>T</mml:mi> <mml:mrow> <mml:mi mathvariant="normal">C</mml:mi> </mml:mrow> </mml:msub> </mml:mrow> </mml:math> 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 filtration efficiency in parallel magnetization and significant rectification in antiparallel configurations, positioning these materials as promising candidates for multifunctional nanoscale spintronic devices.