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.

N-Doped CrS2 Monolayer as a Highly-Efficient Catalyst for Oxygen Reduction Reaction: A Computational Study

“…Moreover, the CrS 2 monolayer is a direct semiconductor with the band gap of 0.93 eV, in which the conduction band minimum and the valence band maximum located at the K point mainly originate from the contribution of 3d orbitals of the Cr atom ( Figure 1 b). Notably, these above results on the structure and properties of a pristine CrS 2 monolayer are consistent with previous theoretical reports [ 50 ], indicating the accuracy of our computational methods to describe the behavior of the CrS 2 monolayer.…”

Changing the Electronic and Magnetic Properties of Monolayer HfS2 by Doping and Vacancy Defects: Insight from First‐Principles Calculations

“…We can see that the all-doped monolayer HfS 2 systems exhibit the negative energy differences ΔE, showing the spin-polarized state is more stable than the nonspin-polarized state and the substitutional doping at Hf site can induce magnetism in the doped monolayer HfS 2 systems. The Curie temperatures Tc of the doped monolayer HfS 2 systems are estimated by the mean field approximation [25,55] and the results are also listed in Table 2. The Mo, Tc, or Re doped monolayer HfS 2 systems with Curie temperatures T c of 309, 851, or 611 K, respectively, (higher than room temperature) show they may be used in spintronics devices.…”

“…[22] Magnetism plays an important role in spintronic devices. Although many pure 2D materials are nonmagnetic semiconductors (NM-SC), [23][24][25][26][27][28] there are plenty of scientific ways to induce magnetism in the nonmagnetic 2D systems such as vacancy, substitutional doping, surface adsorptions, and external electric field. [29][30][31][32][33][34][35][36][37][38][39][40] For example, vacancy defects induce magnetism in nonmagnetic graphene.…”