DFT/TDDFT study on electronic, optical and structural properties of MAPbI₃/RbSnI₂Cl and MAPbI₂Cl/RbXI₃ (X=Pb, Sn) heterostructures

Abstract

Electronic and optical properties of MAPbI₂Cl/RbPbI₃, MAPbI₂Cl/RbSnI₃ and MAPbI₃/RbSnI₂Cl heterostructures (MA=CH₃NH₃), were studied by first principle approach. Our calculations show that the MAPbI₃/RbSnI₂Cl and MAPbI₂Cl/RbSnI₃ structures have semiconductor properties with gaps of 0.19 and 0.97 eV, respectively. The effective masses calculations show that the MAPbI₂Cl/RbSnI₃ and MAPbI₃/RbSnI₂Cl can be used in photovoltaic devices. Also, the partial density of energy states (PDOS) diagrams show that in structure of MAPbI₃/RbSnI₂Cl, the two-dimensional electron gas is formed at the junction. In the following, by plotting the changes in the length of anion-cation bonds in the z direction and analyzing the local distribution of electrical potential surfaces, a ferroelectric-like behavior can be seen in the MAPbI₂Cl/RbSnI₃ and MAPbI₃/RbSnI₂Cl structures. Finally, in all cases, the reflectivity functions have large values and behave similar to shiny metals. Also, both MAPbI₂Cl/RbSnI₃ and MAPbI₃/RbSnI₂Cl heterostructures have absorption peaks in the visible range that are located at 412 and 701 nm, respectively.

Keywords

first principle calculations / heterostructure / perovskites / electronic properties / two-dimensional electron gas / ferroelectric behavior

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