A theoretical investigation of two-dimensional Antimonene/ZnSe heterostructure for photocatalytic water splitting: A DFT study

Two dimensional materials have achieved tremendous importance in the field of photocatalysis, optoelectronics, and in some advance fields. In this era of environmental crisis, production of non-polluting fuel like hydrogen is a main challenge which can be solved with photocatalytic water splitting. Therefore, in this study a heterostructure of antimonene and ZnSe monolayer has been investigated for its photocatalytic activity of water splitting along with its geometric, electronic, and optical properties using first principles calculations. The designed heterostructure is predicted to possess a type-II band alignment which is useful for carrier separation and hence oxidation and reduction of water. A built-in electric field was also observed which fastens this transfer of charge carriers among the conduction or valence bands and also prevents them from recombination. A good optical absorption also strengths its case for being a good photocatalyst for splitting of water and opens a path regarding future applications.