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Two dimensional (2D) semiconducting light absorbers, have recently consideredas promising components to improve the efficiency in the photocatalytichydrogen production via water splitting. In this work, by employing densityfunctional theory computations, we introduced novel SiX2 (X = P, As) nanosheetsin tetragonal (penta-) and orthorhombic (rec-) phases, as promising lightabsorber semiconductors for overall water splitting. The predictednanomembranes exhibit good mechanical, dynamical and thermal stabilities. Theyalso show small cleavage energies in the range of 0.31 J/m2 to 0.39 J/m2,comparable to that of the graphene and thus suggesting the feasibility of theirexperimental exfoliation. Notably, predicted monolayers are semiconductors withindirect band gaps of 2.65 eV for penta-SiP2, 2.35 eV for penta-SiAs2, 1.89 eVfor rec-SiAs2, and a direct band gap of 2.21 eV for rec-SiP2. Thesenanomaterials however show relatively large interlayer quantum confinementeffects, resulting in smaller band gap values for bilayer lattices. We observeda huge difference between the electron and hole mobilities for penta-SiP2 andrec-SiAs2 monolayers and highly directional dependent electron and holemobilities in rec-SiP2, yielding an effective separation of photogeneratedcharge carriers. Remarkably, these novel nanomembranes show strong absorptionin the visible region of light as well as suitable band edge positions forphotocatalytic water splitting reaction, specifically under neutral conditions.

materials today energy

Silicon diphosphide (SiP2) and silicon diarsenide (SiAs2): Novel stable  2D semiconductors with high carrier mobilities, promising for water splitting  photocatalysts