Surface-functionalization induced spintronic and photocatalytic features in group-III monochalcogenide monolayers: A first-principles study

First-principles studies on the electronic and photocatalytic water splitting properties of surface functionalized Y2C-based MXenes

“…Recently, lots of 2D Janus materials have been predicted to possess high photocatalytic efficiency for water splitting. 29,39–43 For example, Fu et al theoretically investigated the characteristics of 2D M 2 X 3 (M = Al, Ga, In; X = S, Se, Te) for photocatalytic water splitting. 29 All the studied systems are promising photocatalysts for photocatalytic water splitting and moreover, the calculated STH efficiencies of Al 2 Te 3 , Ga 2 Se 3 , Ga 2 Te 3 (with 3% strain), In 2 Se 3 , and In 2 Te 3 are lager than 18%.…”

Metalloid-doping in SMoSe Janus layers: first-principles study on efficient catalysts for the hydrogen evolution reaction

“…40,41 In addition, the potential difference between the chalcogen planes induces an internal field, which can be utilized for catalytic activities. 42…”

First-principles calculation of in-plane and out-of-plane piezoelectric properties of two-dimensional Janus MoSSiX2 (X = N, P, As) monolayers

“…In this situation, a novel 2D materials named Janus materials have garnered significant attention due to their absence of inversion symmetry, which results in vertical polarization. Symmetry breaking also imparts interesting characteristics to Janus 2D materials, such as valley polarization, 20 strong spinorbit coupling effects, 21 low phase transition energy barriers, 22 and the Rashba effect. 23 In experiments, the synthesis of Janus MoSSe monolayers involves selectively sulfiding the MoSe 2 monolayer at 800 1C, where S atoms are used to replace the top layer of Se atoms.…”