First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS2

Abstract

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 CrS2 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 CrS2 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 CrS2. 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 µB 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 CrS2, which have promising applications in spintronics and nanoelectronics.