Pentagonal two-dimensional noble-metal dichalcogenide PdSSe for photocatalytic water splitting with pronounced optical absorption and ultrahigh anisotropic carrier mobility

Abstract

Emerging two-dimensional (2D) noble-metal dichalcogenides (NMDCs) PdX2 (X = S and Se) crystallize in an unusual orthorhombic structure (2O phase) with unique pentagons and PdX4 planar squares as building blocks,...

An ab initio study of two-dimensional anisotropic monolayers ScXY (X = S and Se; Y = Cl and Br) for photocatalytic water splitting applications with high carrier mobilities

“…Many 2D materials including g-C 3 N 4 , 13,14 CoSe 2 , 15 Penta-MS 2 (M = Mn, Ni, Cu/Ag and Zn/Cd), 16 group IV–VI monochalcogenides, 17 MXenes, 18 and transition metal chalcogenides 19–22 have been specified to act as potential photocatalysts in hydrogen production via water splitting. Additionally, 2D materials with directionally anisotropic properties can promote the separation of electron–hole pairs, which has attracted the attention of researchers.…”

Ab initio high-throughput screening of transition metal double chalcogenide monolayers as highly efficient bifunctional catalysts for photochemical and photoelectrochemical water splitting

“…Notably, the excellent thermodynamic, dynamic, and mechanical stabilities suggest that these 2D semiconductors could be synthesized in experiments in certain processing routes. Since PtSeS, PtTeS, PtTeSe 29,30 and PdSeS 34 monolayers have already been studied, we focused on other newly discovered materials hereafter.…”

“…22–26 Inspired by the discovery of MoSSe, W, Pt, Pd, Sc, and Hf-based MXY monolayers have soon been systematically investigated to probe their capability as photocatalysts for water splitting by calculating the electronic properties. 27–36 Among them, the PtSTe monolayer shows an overpotential of 0.75 and 0.22 eV for the OER and HER, 32 respectively, where S- and Se-defected PtSO and PtSeO monolayers can readily drive the catalytic reactions under the potentials of photogenerated carriers at pH = 0. 31 Many others also have suitable band edge positions for water splitting.…”

A novel two-dimensional transition metal dichalcogenide as water splitting photocatalyst with excellent performances

“…In addition, the carrier effective masses of MoWS 4 monolayer have a small difference along the x and y directions. The electron effective masses of MoWS 4 monolayer are much lower than its hole effective masses (m e = 0.377m 0 and 0.374m 0 along the x and y directions), which are smaller than that of many 2D photocatalytic materials, such as Penta-PdSSe (m e = 2.16m 0 ), Penta-PdSe 2 (m e = 1.88m 0 ), δ-SnS (m e = 1.01m 0 ), SnP 3 (m e = 0.9m 0 ) (Long et al, 2018;Sun et al, 2018;Zhang et al, 2021b;Xiao et al, 2021). The smaller carrier effective masses benefit the transfer rate of photogenerated carriers in the photocatalytic process.…”