Abstract
The construction of van der Waals heterostructures based on 2D polarized materials is a unique technique to achieve enhanced photocatalytic performance. We have investigated the intrinsic electric field and photocatalytic properties of the MoTe2/GeS heterostructure via first-principles calculations. The results showed that a dipole-induced electric field induced by the GeS monolayer and an interface-induced electric field induced by the interface between the GeS monolayer and the MoTe2 monolayer emerge in the 2D polarized MoTe2/GeS heterostructure. The dipole-induced electric field contributes mainly to the total intrinsic electric field. Moreover, the 2D polarized MoTe2/GeS heterostructure possesses many excellent and distinguished photocatalytic performance parameters, such as a direct semiconductor bandgap of 1.524 eV, a wide light spectrum ranging from the ultraviolet to near-infrared region with a high absorption coefficient (about 106 cm−1), a total intrinsic electric field, which reduces the probability of the recombination of photo-generated electron–hole pairs effectively, and a suitable band alignment for the water-splitting reaction. These indicate that the 2D polarized MoTe2/GeS van der Waals heterostructure is a potential novel high-efficient photocatalyst for water-splitting.
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