Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga₂SSe/CN vdW Heterostructures

Abstract

With the aggravation of environmental pollution and the energy crisis, it is particularly important to develop and design environment-friendly and efficient spontaneous enhanced visible-light-driven photocatalysts for water splitting. Herein novel type-II van der Waals (vdW) GaSe/CN and Ga 2 SSe/CN heterostructures are proposed through first-principles calculations. Their electronic properties and photocatalytic performance are theoretically analyzed. In particular, their appropriate band gap and band-edge position meet the requirements of the oxygen evolution reaction, and the reaction is thermodynamically feasible in most pH ranges. The unique band alignment of these heterostructured photocatalysts leads to high solar-tohydrogen energy conversion efficiencies up to 15.11%, which has a good commercial application prospect. More excitingly, with the application of 2% biaxial strain, the smooth progress of the water-splitting reaction of the GaSe/CN and Ga 2 SSe/CN heterostructures can still be maintained, and the carrier mobility and optical absorption characteristics can be effectively improved. Consequently, these findings suggest that the GaSe/CN and Ga 2 SSe/CN vdW heterostructures have promising potentials as photocatalysts for water splitting. This work may provide a promising clue for the design of efficient and stable photocatalytic water-splitting catalysts under visible spectroscopy.

Enhanced H2 Storage Capacity of Bilayer Hexagonal Boron Nitride (h-BN) Incorporating van der Waals Interaction under an Applied External Electric Field

“…Zhang et al reported the enhanced stability of GaSe/CN and Ga 2 SSe/CN heterostructures by considering vdW interaction. 46 Li et al…”

“…The application of vdW potential plays a major role in maintaining the stability of bilayer systems. Zhang et al reported the enhanced stability of GaSe/CN and Ga 2 SSe/CN heterostructures by considering vdW interaction . Li et al have also reported that the carbon nanomaterial acts as an effective anchor in Li–S ions batteries employing vdW .…”

Z-Scheme photocatalytic solar-energy-to-hydrogen conversion driven by the HfS2/SiSe heterostructure

“…conversion efficiency of several 2D structures. 27,59,60 The details involving the formula, the overpotential of CBM and VBM, the difference between the vacuum energy levels relative to the two surfaces, and the obtained Z are presented in the ESI. † As shown in Fig.…”

An analysis of Schottky barrier in silicene/Ga2SeS heterostructures by employing electric field and strain

“…6(b), by using the formulas w Ga2SeS = E vac À E SC C and IP Ga2SeS = E vac À E SC V , respectively. 70 The carrier mobility is a parameter that is essential for efficiency in electronic, 71-73 photovoltaic 74,75 and photocatalytic [76][77][78] applications. However, most semiconductors have low carrier mobilities, 79 which restrict their feasibility in nano-electronic applications.…”