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[Display omitted] • SubPc-3/Ag 3 PO 4 direct S -scheme supramolecular semiconductors were successfully fabricated. • Photocatalytic performance of SubPc-3/Ag 3 PO 4 for organic pollutants improved obviously. • Experimental and theoretical demonstrated the electron transfer mechanism between SubPc-3 and Ag 3 PO 4. • Photodegradation pathways were proposed based on DFT and experimental results. This study demonstrates the successful construction of a hybrid van der Waals heterostructure (vdWH) consisting of 3D supramolecular networks and 2D semiconductor Ag 3 PO 4 , using hydrogen-bonded 3D networks H 12 SubPcB-OPh 2 OH self-assembled onto Ag 3 PO 4. The resulting organic/inorganic vdWH exhibits significantly enhanced photocatalytic degradation efficiency for oxytetracycline (OTC) and tetracycline (TC) under visible light irradiation, with apparent rate constants 1.8 and 1.5 times higher than those of pristine Ag 3 PO 4 , respectively. Moreover, after five photocatalytic cycles, the photocatalytic activity of vdWH was still much higher than that of pristine Ag 3 PO 4. Molecular dynamics simulations indicate that the SubPc-3 supramolecular assembly is more prone to forming a 3D hydrogen bonding network rather than a 1D columnar stacking. In-situ irradiated X-ray photoelectron spectroscopy analyses and theoretical calculations confirm that the charge transfers between H 12 SubPcB-OPh 2 OH and Ag 3 PO 4 are consistent with the S-scheme mechanism. This work provides a promising strategy for designing and fabricating efficient and stable supramolecular self-assembled semiconductor-based photocatalysts. [ABSTRACT FROM AUTHOR]