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.
Highlights
Since graphene was first prepared in 2004 [1], two-dimensional (2D) materials have attracted much attention due to their excellent electronic, optical, thermal and catalytic properties [2,3,4,5,6]
We investigated gated the potentials of the oxygen evolution reactions (OER)
We found that there are only 0.0047 transferred electrons from the boron selenide (BSe) layer to WSSelayers
Summary
Since graphene was first prepared in 2004 [1], two-dimensional (2D) materials have attracted much attention due to their excellent electronic, optical, thermal and catalytic properties [2,3,4,5,6]. The monolayer TMD materials could be extensively applied for the study of nano-devices [10], photocatalysts [11] and optoelectronics [12] because of their novel electronic properties and a direct bandgap of 1.1–2.0 eV [13]. Considering their high flexibility and carrier transport properties in the atomic layer, TMDs are ideal for applications in flexible substrates and suitable for flexible and portable electronic devices [9,14]. Instead of a covalent bond [18], forming a 2D van der Waals (vdW)
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