A number of unusual properties of As/PtSe2 vdW heterostructure, such as geometric structure, optical and electronic properties, are explored by using first-principle calculation method. The results show that band gap of As/PtSe2 vdW heterostructure is 0.942 eV and displays type-II energy band structure, which can effectively curb reassemble of electrons and holes, which is almost consistent with the properties of semiconductor materials. In addition, the charge transfer between As and PtSe2 monolayers is 0.0474 |e| and the interface decreased by 3.49 eV. Furthermore, the As/PtSe2 vdW heterostructure shows ultra-strong light absorption ability in both visible and infrared regions, indicating that As/PtSe2 vdW heterostructure has hidden purpose in photoelectric devices and photocatalysis.
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