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

Abstract

With the rising demand for renewable energy, photocatalysts are considered the most promising solution to harness solar energy, and the search for photocatalysts with excellent performances remains an urgent task. Here, based on density functional theory (DFT), the photocatalytic properties of MoWS4 are systematically investigated. The MoWS4 monolayer and bilayer are demonstrated as semiconductors with indirect band gaps of 2.01 and 1.48 eV. Moreover, they exhibit high and anisotropic light absorption coefficients of up to ∼105 cm−1 in the visible-ultraviolet region. The intrinsic band edge positions could fully satisfy the redox potentials of water without any external adjustment. The electron mobility of MoWS4 monolayer is 557 cm2 V−1s−1, which is seven times higher than MoS2 monolayer. Hence, MoWS4 can be regarded as a promising 2D photocatalyst candidate for water splitting.

Computational study of two-dimensional SnGe2N4 as a promising photocatalyst for the oxygen evolution reaction

“…Due to their exceptional performance, including strength and stability, [30][31][32] 2D XY 2 Z 4 materials are emerging as primary candidates for future photocatalytic applications. 33 Barma et al 34 proposed layered SnGe 2 N 4 as a photocatalyst, possessing an excellent absorption and direct bandgap of 1.73 eV. They discussed the modulation of electronic properties by strain engineering and evaluated the band edge positions with respect to vacuum levels to validate the photocatalysis.…”

First principles study of strain effects on prospective 2D photocatalysts Sn2Se2X4 (X = P, As) with ultra-high charge carrier mobility

“…The MoWS 4 monolayer has promising characteristics as a photocatalyst, including strong light absorption coefficients reaching approximately B10 5 cm À1 in the visible and ultraviolet regions, as well as an electron mobility of 557 cm 2 V À1 s À1 . 14 The enhancement of solar energy conversion into renewable forms can be achieved by the development of heterostructures with specialized monolayers. The heterostructures GeP 3 /h-BN and CrI 3 /MnGeX 3 material due to its notable characteristics including exceptional thermoelectric figure of merit (ZT), remarkable entirely inplane ferroelectric behavior, and outstanding nonlinear optical capabilities.…”

Transition metal-based electrocatalysts for alkaline overall water splitting: advancements, challenges, and perspectives

“…These TMDs include two-dimensional (2D) layered materials such as MoS 2 , WS 2 , WSe 2 , TaS 2 , MoSe 2 , and TiS 2 and pyrite phase structured TMDs (CoSe 2 , CoS 2 , NiS 2 , and NiS 2 ). 27 These 2D layered MX 2 nanosheets exhibit remarkable physical, chemical, and electrical properties compared to their bulk counterparts, particularly due to their 2D shape and atomic thickness. Each layer typically consists of three atomic layers covalently joined in an X–M–X configuration.…”