Abstract
The ability to strongly absorb light is central to solar energy conversion. We demonstrate here that the hybrid of monolayer ZrS2 and double-ring tubular B20 cluster exhibits dramatically enhanced light absorption in the entire visible spectrum. The unique near-gap electronic structure and large built-in potential at the interface will lead to the robust separation of photoexcited charge carriers in the hybrid. Interestingly, some Zr and S atoms, which are catalytically inert in isolated monolayer ZrS2, turn into catalytic active sites. The dramatically enhanced absorption in the entire visible light makes the ZrS2/B20 hybrid having great applications in photocatalysis or photodetection.
Highlights
Thin two-dimensional (2D) transition metal dichalcogenides (TMDs) have intriguing properties that make them highly suitable for many fields including lithium-ion battery, solar cell, and catalysis [1]
It is obvious that monolayer ZrS2 has an indirect band gap of 1.97 eV, which is agree well with other results obtained from hybrid-density functional theory (DFT) method [14, 16]
Compared to monolayer ZrS2, the band gap of hybrid is reduced to 0.366 eV, making it to be a novel material with wide spectral response, from visible light to near-infrared light
Summary
Thin two-dimensional (2D) transition metal dichalcogenides (TMDs) have intriguing properties that make them highly suitable for many fields including lithium-ion battery, solar cell, and catalysis [1]. Thanks to the dramatic progress in recent experimental advances, many kinds of few-layer or monolayer TMDs have been successfully prepared [2, 3]. Any one of pure-layered TMDs is not always a perfect material for different applications. Coupling 2D TMDs with other materials to create novel functional van der Waals (vdW) heterostructures receives growing significant attention [1]. As one of representative group IVB-TMDs, zirconium disulfide (ZrS2) has attracted considerable attention and shows great potential in photodetectors [6], solar cells [7], and photocatalysis [8], due to its good thermodynamic stability, environmental friendliness, high
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