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. 2016 Dec;11(1):495.
doi: 10.1186/s11671-016-1719-8. Epub 2016 Nov 10.

Dramatically Enhanced Visible Light Response of Monolayer ZrS2 via Non-covalent Modification by Double-Ring Tubular B20 Cluster

Yuan Si  1 , Hong-Yu Wu  1 , Hao-Ming Yang  1 , Wei-Qing Huang  2 , Ke Yang  1 , Ping Peng  3 , Gui-Fang Huang  4
Affiliations

Dramatically Enhanced Visible Light Response of Monolayer ZrS2 via Non-covalent Modification by Double-Ring Tubular B20 Cluster

Yuan Si et al. Nanoscale Res Lett. 2016 Dec.

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.

Keywords: Electronic structure; Enhanced visible-light response; First-principles; ZrS2/B20 hybrid.

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Figures

Fig. 1
Fig. 1
Top (left) and side (right) views of the monolayer ZrS2/B20 hybrid. Blue-green, yellow, and pink spheres represent Zr, S, and B atoms, respectively
Fig. 2
Fig. 2
Band structures for a the monolayer ZrS2 and b the ZrS2/B20 hybrid. The horizontal dashed line indicates the Fermi level. The calculated the electron density distributions of the highest occupied (c) and lowest unoccupied levels (d) of ZrS2/B20 with an isovalue of 0.005 e/Å3
Fig. 3
Fig. 3
Total and partial density of states for the monolayer ZrS2 ((a1)–(a2)), ring B20 cluster ((b1)–(b2)), and the ZrS2/B20 hybrid ((c1)–(c2)), respectively. The vertical dashed lines indicate the Fermi level
Fig. 4
Fig. 4
a Profile of the planar averaged self-consistent electrostatic potential for the ZrS2/B20 as a function of position in the z-direction. b 3D charge density difference for the ZrS2/B20 nanocomposite with an isovalue of 0.004 e/Å3. Blue and green isosurfaces represent charge accumulation and depletion in the space. c Profile of the planar averaged charge density difference for the ZrS2/B20 as a function of position in the z-direction. The horizontal lines denote the central location of each atomic layer
Fig. 5
Fig. 5
Calculated absorption spectra of the monolayer ZrS2 (green dashed line), ring B20 cluster (red dashed line), and the ZrS2/B20 hybrid (blue solid line) for the polarization vector perpendicular to the surface. Inset: the absorption spectra from 700 to 1300 nm
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