Not your familiar two dimensional transition metal disulfide: structural and electronic properties of the PdS₂monolayer

Abstract

By means of density functional theory (DFT) computations, we theoretically investigated a novel two-dimensional (2D) transition metal disulfide (TMD), namely PdS 2 monolayer. Distinguished from other 2D TMDs which adopt the ordinary 2H or 1T configuration, PdS 2 monolayer presents rather unique structural properties: each Pd atom binds to four S atoms in the same plane, and two neighboring S atoms can form a covalent S−S bond. The hybrid HSE06 DFT computations demonstrated that PdS 2 monolayer is semiconducting with an indirect band gap of 1.60 eV, which can be effectively reduced by employing a uniaxial or biaxial tensile strain. Especially, PdS 2 has a rather large hole and electron mobilities. Our results suggest that PdS 2 monolayer is rather promising for future electronics and optoelectronics.PdS 2 monolayer has distinguished strucutral properties from other transistion metal disulfides, and has also ranther high carrier mobilities. It is semiconducting with a moderate indirect band gap, which could be effectively tuned by applying a tensile strain.

Hydrogen-induced ferromagnetism in two-dimensional Pt dichalcogenides

“…The monolayer band gaps from the HSE calculations, 2.50 eV (PtS 2 ), 2.00 eV (PtSe 2 ), and 1.20 eV (PtTe 2 ) (see Fig. S1 in Supplemental material), are in very good agreement with optical gap [44,54]. is covered by hydrogen atoms and the other one (X-2) remains unsaturated.…”

“…[41] has sparked renewed interest in Pt (and Pd) chalcogenides [42][43][44]. Like the corresponding bulk materials, the monolayers are nonmagnetic semiconductors, which leads to the question whether and how these film can be made magnetic.…”

Striated 2D Lattice with Sub‐nm 1D Etch Channels by Controlled Thermally Induced Phase Transformations of PdSe2

“…[21] Importantly, the layer binding energy of PdSe 2 is 190 meV per atom, [21] which is relatively higher than graphite (≈35 meV per atom), [22] h-BN (52 meV per atom), [23] and black phosphorous (40 meV per atom) [23] but few studies are reported about obtaining monolayer PdSe 2 by mechanical exfoliation. [21,23,26] In the few layered structure, Se vacancies break the symmetry and induce large structural distortion and as a result PdSe 2 adopts pentagonal rings with the vertices in a slightly asymmetrical puckered structure that is different from other TMDs. [21,23,26] In the few layered structure, Se vacancies break the symmetry and induce large structural distortion and as a result PdSe 2 adopts pentagonal rings with the vertices in a slightly asymmetrical puckered structure that is different from other TMDs.…”

“…[16][17][18][19][20] Among them, palladium diselenide (PdSe 2 ) is attracting attention due to its interesting electronic properties and atomic structure. [21] Importantly, the layer binding energy of PdSe 2 is 190 meV per atom, [21] which is relatively higher than graphite (≈35 meV per atom), [22] h-BN (52 meV per atom), [23] and black phosphorous (40 meV per atom) [23] but few studies are reported about obtaining monolayer PdSe 2 by mechanical exfoliation. [24,25] In contrast to the frequently reported hexagonal phases in TMDs, PdSe 2 has a unique structure, Figure 1a.…”

Prediction of two‐dimensional materials by the global optimization approach

“…Wang et al found PdS 2 monolayer presents rather unique structural properties: each Pd atom binds to four S atoms in the same plane, and two neighboring S atoms can form a covalent S-S bond, which is distinguished from other 2D transition metal disulfides. 119 The PdS 2 monolayer is semiconducting with Overview wires.wiley.com/compmolsci an indirect band gap of 1.60 eV, and has a rather large hole and electron mobilities. Yang et al found two kinds of 2D SiS materials that are energetically and thermally stable.…”