Local order in layered NiPS₃and Ni_0.7Mg_0.3PS₃

Abstract

The family of two-dimensional magnetic materials M(II)PS(3) where M = Mn, Fe, Ni, Mg, Zn, etc shows a wide range of fascinating magnetic behaviour. It also shows potentially useful chemical properties including intercalation of nonlinear optical molecules and lithium ions. These properties are due to a crystal structure in which the ab planes are well-ordered in the plane but poorly correlated along c. Here, the short-range ordering is modelled in NiPS(3) and Ni(1 - x)Mg(x)PS(3) (x = 0.3). X-ray diffuse scattering from NiPS(3) shows pronounced streaking along c, indicative of stacking faulting in these layered compounds. Electron diffraction from Ni(1 - x)Mg(x)PS(3) (x = 0.3) shows substantial diffuse scattering due to short-range order within the ab plane, and this can be modelled by allowing the metal species to cluster. The possibility of clustering has implications for interpretation of the magnetic behaviour of the family, including the glassiness observed in Fe(1 - x)Mn(x)PS(3).

Metal Thio‐ and Selenophosphates as Multifunctional van der Waals Layered Materials

“…Following a similar vein of research, Goossens et al have looked at other important properties in the magnetic Ni 2 P 2 S 6 MTP compound and the diluted alloy Ni 1.4 Mg 0.6 P 2 S 6 and found that in the latter case, though the alloy formed an ordered solid solution, the ordering was imperfect in that the minority species was clustered into groups of 10–30 atoms. Considerations such as these must be taken into account when considering the application of a material in a nanoscale environment and could even allow for nanoscale engineering of ferroic and magnetic properties.…”

“…) with the ultimate aim of using this magnetic functionality for spintronic or magnetoelectronic applications . Investigations into MTP magnetic compounds have been numerous over the years (e.g (see Table 5 for a complete list of magnetic compounds).…”

“…Because of close similarities between the hexagonal, trigonal, and monoclinic cells, all phases (save one) of the MTP family share an essentially identical structural framework which can be described using either monoclinic or trigonal space groups. Of course, the exact stacking is subject to stacking faults as is common for the van der Waals materials …”

Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting

“…16,50 To assess the effects on the band edge positions of single-layer APX 3 , we apply biaxial strains in the range from −4% to 4% on SL Ag 0. 5 CBM and VBM levels of SL Ag 0.5 In 0.5 PSe 3 are shown in Figure 7. In the region of strain, we observe that the band gap and the levels of CBM and VBM of SL CdPS 3 depend linearly on strain.…”

“…Metal phosphorus trichalcogenides (APX 3 , A = M II , M I 0.5 M III 0.5 ; X = S, Se; M I , M II , and M III refer Group-I, Group-II, and Group-III metals, respectively) have been extensively studied due to their magnetic and ferroelectric properties. [5][6][7][8][9][10][11][12][13][14] And these compounds, as layered materials, also have potential applications in fields of hydrogen sorption, hydrogen storage, and lithium battery. [15][16][17] In layered crystalline materials, the interlayer coupling is the relatively weak van der Waals interactions.…”