First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS 2

The authors have carried out systematic first‐principles calculations to elucidate the effect of a nonmetal atom (B, C, N, P, As, O, or F) substitutional doping at S site on the structural, electronic, and magnetic properties of single‐layer CrS 2 with H phase. The lower formation energy under Cr‐rich condition shows that these doped systems are easy to be realized in experiment. The single‐layer CrS 2 is nonmagnetic semiconductor with a direct band gap of 0.93 eV. The numerical results suggest that the nonmetal atoms can effectively modulate the electronic and magnetic properties of single‐layer CrS 2 . C‐ or O‐doped system is still nonmagnetic semiconductor but the band gap is changed slightly. B‐, N‐, P‐, As‐, or F‐doped system is magnetic compound with total magnetic moments of 1  µ B due to the introduced one extra hole or electron. It is worth mentioning that the P‐doped system is half‐metal and As‐doped system is a spin‐gapless semiconductor. Nonmetal atom doping at anion site is indeed an effective method to tune the electronic and magnetic properties of single‐layer CrS 2 , which have promising applications in spintronics and nanoelectronics.