First-principles study of magnetism of 3d transition metals and nitrogen co-doped monolayer MoS₂*

Abstract

The electronic structures and magnetic properties of diverse transition metal (TM = Fe, Co, and Ni) and nitrogen (N) co-doped monolayer MoS2 are investigated by using density functional theory. The results show that the intrinsic MoS2 does not have magnetism initially, but doped with TM (TM = Fe, Co, and Ni) the MoS2 possesses an obvious magnetism distinctly. The magnetic moment mainly comes from unpaired Mo:4d orbitals and the d orbitals of the dopants, as well as the S:3p states. However, the doping system exhibits certain half-metallic properties, so we select N atoms in the V family as a dopant to adjust its half-metal characteristics. The results show that the (Fe, N) co-doped MoS2 can be a satisfactory material for applications in spintronic devices. On this basis, the most stable geometry of the (2Fe–N) co-doped MoS2 system is determined by considering the different configurations of the positions of the two Fe atoms. It is found that the ferromagnetic mechanism of the (2Fe–N) co-doped MoS2 system is caused by the bond spin polarization mechanism of the Fe–Mo–Fe coupling chain. Our results verify that the (Fe, N) co-doped single-layer MoS2 has the conditions required to become a dilute magnetic semiconductor.

First Principles Study of the Photoelectric Properties of Alkaline Earth Metal (Be/Mg/Ca/Sr/Ba)-Doped Monolayers of MoS2

“…It is worth noting that the crystal structure of MoS 2 can adopt various phases, including 1T, 2H, and 3R phases, depending upon its arrangement. In this paper, we have opted for the stable 2H-MoS 2 [61] with space group P63/mc [62] as the basis to construct a monolayer MoS 2 supercell of 4 × 4 × 1. This supercell contained a total of 48 atoms, including 16 Mo atoms and 32 S atoms.…”

Carrier and magnetism engineering for monolayer SnS2 by high throughput first-principles calculations*

“…[8,9] To extend its application, chemical doping has been proposed experimentally and theoretically as an effective strategy. [10][11][12][13][14] For example, SnS 2 monolayer doped with Fe has been verified as a two-dimensional (2D) dilute magnetic semiconductor. [15][16][17] Till now various chemical doping, such as Li, B, C, N,O, F, Na, Mg, Al, P, Cl, K, Ca, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, As, Se , Br, Sr, Y, Zr, Nb, Mo, Tc, Ru ,Rh, Pd, Ag, Cd, In, Sn, Te, I, W, Re, Os, Ir, Pt, Au and Hg have been investigated by first-principles calculations.…”