Abstract
Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of 2-dimensional molybdenum-disulphide (MoS2), molybdenum-diselenide (MoSe2), tungsten-disulphide (WS2), tungsten-diselenide (WSe2), boron-nitiride (BN) and graphene monolayers on bandgap and energy stability of organic–inorganic halide perovskites. We found that MAPbI3 deposited on BN-ML shows room temperature stability (-25 meV ∼ 300 K) with an optimal bandgap of ∼ 1.68 eV. The calculated absorption coefficient also lies in the visible-light range with a maximum of 4.9 × 104 cm−1 achieved at 2.8 eV photon energy. On the basis of our calculations, we suggest that the encapsulation of an organic–inorganic halide perovskite monolayers by semiconducting monolayers potentially provides greater flexibility for tuning the energy stability and the bandgap.
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