Photocatalytic properties of anisotropic β-PtX₂ (X = S, Se) and Janus β-PtSSe monolayers

Abstract

The highly efficient photocatalytic water splitting to produce clean energy requires novel semiconductor materials to achieve high solar-to-hydrogen energy conversion efficiency. Herein, the photocatalytic properties of anisotropic β-PtX2 (X=S, Se)...

A first-principles prediction of the structural, electronic, transport and photocatalytic properties of GaGeX3 (X = S, Se, Te) monolayers

“…68,69 The Gibbs free energies of hydrogen adsorption of the GaGeX 3 (X = S, Se or Te) monolayers are calculated to be lowest at site B (the top of the chalcogen atom, see Fig. 7), equal to −2.24 eV, −2.04 eV, and −1.95 eV, respectively These high negative values represent strong interactions between hydrogen atoms and the catalytic surface, limiting the release of H atoms from the catalytic surface, so they predict low water-splitting catalytic performance of these monolayers compared to some other catalysts that have been reported, such as the β-PtSSe monolayer (1.13 eV), WSSe (1.51 eV) 70 and Zn 2 SeTe (1.93 eV). 71 However, the Gibbs free energy of hydrogen adsorption on 2D materials can be finely tuned by applying strain, an external electric field, or structural defects, 72,73 or changing the pH of the water.…”

Two-dimensional β-noble-transition-metal chalcogenide: novel highly stable semiconductors with manifold outstanding optoelectronic properties and strong in-plane anisotropy

“…It is worth mentioning that the cohesive energies of graphene, silene, phosphorene, β-PtS 2 and β-PtSe 2 , calculated by the same method, are 7.95 eV per atom, 3.71 eV per atom, 3.79 eV per atom, 4.41 eV per atom, and 4.02 eV per atom, respectively. 21,36 Comparing the cohesive energy values of the various β-NX materials in Table 1 with the aforementioned 2D materials, the cohesive energy values of β-NX are comparable to those of silene and phosphorene and slightly lower than those of previously discovered NTMD materials, such as β-PtS 2 , and β-PtSe 2 , indicating that the β-NX monolayers are 2D materials with strong bonding, good stability, and suggesting the possibility to fabricate the β-NX monolayer experimentally. 37 …”

“…In recent years, noble-transition-metal dichalcogenides (NTMDs), composed of noble-transition-metal and chalcogenide elements such as PtTe 2 , PdTe 2 , PtSe 2 , PtS 2 , PdS 2 , and PdSe 2 , have been given much attention. [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] Studies have discovered that these materials boast distinct structures and varieties of phases, adjustable band gaps across a broad range, high carrier mobility, strong anisotropy, and outstanding stability in air and at high temperatures. Moreover, in contrast to most classical TMDs, the d orbitals of NTMDs are almost lled, and the p z orbitals of interlayer sulfur atoms are highly hybridized, driving a strong interlayer inuence and interactions.…”

“…Due to all these superior features, NTMDs are seen as being highly viable for usage in electronics, optoelectronics, renewable energy, catalysis, and sensors. [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22][23] Recently, inspired by the excellent characteristics of 2D NTMD materials, researchers have found a new type of layered structure, namely noble-transition-metal chalcogenide (NTMC) materials. Monolayer b-AuSe was predicted as a new 2D material with good stability, appropriate band gap, high visible-light absorption, and ultra-high carrier mobility (10 3 -10 5 cm 2 V −1 s −1 ) by the rstprinciples calculations of Gong et al in 2019.…”

“…Due to all these superior features, NTMDs are seen as being highly viable for usage in electronics, optoelectronics, renewable energy, catalysis, and sensors. 8–23…”