engineering in van der Waals heterostructures of blue phosphorene and MoS 2 : A first principles calculation, Journal of Solid State Chemistry, http://dx.Abstract Blue phosphorene (BP) was theoretically predicted to be thermally stable recently. Considering its similar in-layer hexagonal lattice to MoS 2 , MoS 2 could be appropriate substrate to grow BP in experiments. In this work, the van der Waals (vdW) heterostructures are constructed by stacking BP on top of MoS 2 . The thermal stability and electronic structures are evaluated based on first principles calculations with vdW-corrected exchange-correlation functional. The formation of the heterostructures is demonstrated to be exothermic and the most stable stacking configuration is confirmed. The heterostructures BP/MoS 2 preserve both the properties of BP and MoS 2 but exhibit relatively narrower bandgaps due to the interlayer coupling effect. The band structures can be further engineered by applying external electric fields. An indirect-direct bandgap transition in bilayer BP/MoS 2 is demonstrated controlled by the symmetry property of the built-in electric dipole fields.

Cation composition sensitive visible quantum cutting behavior has been observed and the reasons are systematically investigated in detail for whitlockite type Ca3(PO4)2.

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