Dramatically Enhanced Visible Light Response of Monolayer ZrS2via Non-covalent Modification by Double-Ring Tubular B20Cluster.
The ability to strongly absorb light is central to solar energy conversion. We demonstrate here that the hybrid of monolayer ZrS2and double-ring tubular B20cluster 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/B20hybrid having great applications in photocatalysis or photodetection.
Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha, 410082, China.
Yuan
Y
Si
Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha, 410082, China.
Hong-Yu
HY
Wu
Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha, 410082, China.
Hao-Ming
HM
Yang
Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha, 410082, China. wqhuang@hnu.edu.cn.
Wei-Qing
WQ
Huang
Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha, 410082, China.
Ke
K
Yang
School of Materials Science and Engineering, Hunan University, Changsha, 410082, China.
Ping
P
Peng
Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha, 410082, China. gfhuang@hnu.edu.cn.
Gui-Fang
GF
Huang
Electronic structure; Enhanced visible-light response; First-principles; ZrS2/B20 hybrid