Type‐II C₂N/ZnTe Van Der Waals Heterostructure: A Promising Photocatalyst for Water Splitting

Abstract

Based on density functional theory calculations under the framework of first‐principles, the electronic and optical characteristics of C2N/ZnTe van der Waals (vdW) heterostructure are investigated in detail. An inherent type‐II band alignment arises in the heterostructure, which possesses a 1.94 eV direct band gap. With light irradiation, the photogenerated electron‐hole pairs of heterostructure are separated on different monolayers. This helps to extending the lifetime of carriers. Additionally, the lower effective carrier mass (mnormalenormal*=0.55m0, mnormalhnormal*=0.23m0) is owned for the heterostructure. The heterostructure has suitable band gap and band edge positions, as well as, enhanced visible light absorption capacity, which can facilitate photocatalytic water splitting in acidic conditions. More interestingly, the redox reaction of photocatalytic water splitting can still proceed on the heterostructure after exerting a biaxial tensile strain of 2–6%. These results suggest that C2N/ZnTe vdW heterostructure will be a promising water splitting photocatalyst.

Sunlight driven isotropic β-Bi2O3 with high charge-carrier mobility for the efficient degradation of bisphenol A and phenol

“…55 The temperature, elastic constant, and deformation potential were also important factors affecting mobility. 56 To systematically carry out an experimental and theoretical study about the charge-carriers of β-Bi 2 O 3 was of vital importance.…”

Improved Interfacial Charge Transfer on Noble Metal‐Free Biomimetic CdS‐Based Tertiary Heterostructure @ 2D MoS2‐CdS‐Cu2O with Enhanced Photocatalytic Water Splitting

“…The last decades witnessed a surge in many approaches to achieve high H 2 yield through solar H 2 O splitting using new generation organic and inorganic semiconductors, perovskite materials, MOF, metallic and nonmetallic nanomaterial‐based photo and electrochemical catalysts. [ 3–9 ] In this context, a lot of materials such as metal chalcogenides, [ 5,10 ] BiOI, [ 11 ] ZnTe, [ 12 ] vanadium phosphate, [ 13 ] BiPO 4 , [ 14 ] Cu 2 O, [ 15 ] and layered double hydroxide [ 16 ] are tried as single, cocatalyst, and in combination as binary or tertiary composites with higher efficiency. In this perspective, on the one hand CdS with the narrow bandgap of 2.25 eV is an appropriate choice to capture the solar radiation with desired conduction band (CB) and valence band (VB) potentials for water splitting reaction.…”

“…In addition, 2D materials are better photocatalyst than layered bulk materials due to the change in surface properties, increased surface area, and tunable band gap. [ 5,27 ] So a lot of binary systems involving 2D materials such as C 3 N 4 , [ 28,29 ] metal chalcogenids, [ 11,30,31 ] and C 2 N [ 12 ] were reported as photocatalysts with improved results in recent times. In a dual cocatalytic system, active catalysts such as CdS or Cu 2 O are coupled with 2D materials such as metal chalcogenides or MXene, or other semiconducting materials [ 32,33 ] that increase the interfacial charge transfer and control the photocorrosion.…”

Ionic Porous Aromatic Framework as a Self-Degraded Template for the Synthesis of a Magnetic γ-Fe2O3/WO3·0.5H2O Hybrid Nanostructure with Enhanced Photocatalytic Property

“…When γ-Fe 2 O 3 excited by visible ultraviolet, the electron flow to the valence band of WO 3 , and the hole in the valence band migrates from WO 3 to γ-Fe 2 O 3 . At the same time, the internal electric field also promotes the electron hole migration, and the formation of the heterostructure promotes the separation of photo-generated electrons and hole pairs [67]. This can reduce the recombination probability and reduce the energy needed for the transition, so it has a better photocatalytic effect than single WO 3 or γ-Fe 2 O 3 .…”

“…the separation of photo-generated electrons and hole pairs [67]. This can reduce the recombination probability and reduce the energy needed for the transition, so it has a better photocatalytic effect than single WO3 or γ-Fe2O3.…”