First-Principles Study of Electronic and Optical Properties of Two-Dimensional WSSe/BSe van der Waals Heterostructure with High Solar-to-Hydrogen Efficiency

Abstract

In this paper, the optical and electronic properties of WSSe/BSe heterostructure are investigated by first-principles calculations. The most stable stacking pattern of the WSSe/BSe compounds is formed by van der Waals interaction with a thermal stability proved by ab initio molecular dynamics simulation. The WSSe/BSe heterostructure exhibits a type-I band alignment with direct bandgap of 2.151 eV, which can improve the effective recombination of photoexcited holes and electrons. Furthermore, the band alignment of the WSSe/BSe heterostructure can straddle the water redox potential at pH 0–8, and it has a wide absorption range for visible light. In particular, the solar-to-hydrogen efficiency of the WSSe/BSe heterostructure is obtained at as high as 44.9% at pH 4 and 5. All these investigations show that the WSSe/BSe heterostructure has potential application in photocatalysts to decompose water.

Two-Dimensional PtS2/MoTe2 van der Waals Heterostructure: An Efficient Potential Photocatalyst for Water Splitting

“…Therefore, the investigations of nanostructured heterostructures are conducted such as boron nitride/cadmium sulfide ( Wang et al, 2020c ), CdO/arsenene ( Ren et al, 2021b ), ZnO/GeC ( Wang et al, 2020d ), transition metal dichalcogenides (TMDs)/BP ( Ren et al, 2019 ), etc. Besides, type-I heterostructures also show considerable optical performances as photocatalysts ( Ren et al, 2021c , 2021d ; Zhu et al, 2021 ). Recently, TMD materials are widely studied because of their intriguing electronic ( Shen et al, 2022 ), thermal ( Ren et al, 2022 ), and optical ( Luo et al, 2019 ) properties.…”

Enhancing the photocatalytic hydrogen generation performance and strain regulation of the vertical GeI2/C2N van der Waals heterostructure: insights from first-principles study

“…The electronic band structures of the GeI 2 monolayer and C 2 N are well retained after creating the GeI 2 /C 2 N heterostructure, indicating the weak interaction between the GeI 2 monolayer and C 2 N. The indirect bandgap of the GeI 2 /C 2 N vdW heterostructure is 2.02 eV, which is less than those of the GeI 2 monolayer and C 2 N. The bandgap was slightly lower than those of CdSe/C 2 N (2.12 eV), 78 h-BN/C 2 N (2.30 eV), 26 blueP/g-GeC (2.213 eV), 81 WSSe/BSe (2.151 eV), 82 and WSSe/g-GaN (2.39 eV) 83 vdW heterostructures, but slightly higher than that of the C 2 N/g-ZnO heterostructure (2 eV). 84 The smaller bandgap may be more conducive to the transfer of photogenerated charge carriers, effectively enhancing its photocatalytic activity.…”

Band Bending Mechanism in CdO/Arsenene Heterostructure: A Potential Direct Z-scheme Photocatalyst

“…The Hf 2 CO 2 shows the excellent thermal conductivity (about 86.25-131.2 W m −1 •K −1 ) along the armchair direction, and the expansion coefficient at room temperature is about 6.094 × 10 −6 K −1 (Ren et al, 2021), and the carrier mobility reaches about 1,531.48 cm 2 /V•s (Cai et al, 2014). All these excellent performances explain that 2D materials show potential usage in photocatalysis, photovoltaic devices and heterostructure (Xu et al, 2015;Zhong et al, 2019b;Wang et al, 2020a;Sun et al, 2020b;Wang et al, 2020b;Sun and Schwingenschlögl, 2021a;Sun and Schwingenschlögl, 2021b;Lou et al, 2021;Zhu et al, 2021).…”