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Organic-inorganic halide perovskite solar cells have recently attracted muchattention due to their low-cost fabrication, flexibility, and high-powerconversion efficiency. The reduction from three- to two-dimension (2D) promisesan exciting opportunity to tune the electronic properties of organic-inorganichalide perovskites. Here, we propose first-principles density-functional theorybased route to study the effect of reduced dimensionality, impurity doping, andheterostructure engineering on energy stability, band-gap and transportproperties of 2D hybrid organic-inorganic halide perovskites. We show that theenergetic stability of two-dimensional organic-inorganic halide perovskites canbe significantly enhanced by chemically depositing MoS2 monolayer as aprecursor in the system by heterostructure engineering. While on one hand, thestructures have similar and excellent transport properties as their bulkcounterparts, on the other, they possess the advantage of a broad range oftunable band gaps. Our predictions will expedite future efforts (boththeoretical and experimental) in the synthesis, measurements and applicationsof high performance perovskites.

Enhanced stability of 2D organic-inorganic halide perovskites by doping and heterostructure engineering