Journal
PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS
Volume 14, Issue 1, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssr.201900582
Keywords
GeS; MoSe2; polarized materials; van der Waals heterostructures; water splitting
Funding
- National Natural Science Foundation of China [11464001]
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A high-efficiency photocatalyst is critical for water splitting by solar light. Herein, via first principles calculations, the 2D polarized GeS/MoSe2 van der Waals (vdW) heterostructure is proposed as an efficient water redox photocatalyst. The performance of GeS/MoSe2 heterostructure is better than isolated materials, as the properties of GeS monolayer and MoSe2 monolayer are complementary by forming vdW heterostructure. GeS/MoSe2 heterostructure possesses suitable bandgap, dipole-induced internal electric field, and excellent solar absorption performance. The band alignments of GeS/MoSe2 heterostructure are suitable compared with the redox potential of water. It is feasible to tune the optoelectronic properties and enhance photocatalytic activity of GeS/MoSe2 heterostructure via strain engineering. Biaxial compressive strain range from -2% to -3% induces the direct bandgap characteristic in GeS/MoSe2 heterostructure. The results suggest that 2D polarized GeS/MoSe2 vdW heterostructure is a potential novel high-efficiency photocatalyst for water splitting under a wide range of spectra from ultraviolet to near infrared.
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