Electronic and optical properties of layered Ruddlesden Popper hybrid X2(MA)n-1SnnI3n+1 perovskite insight by first principles

Abstract

Hybrid organic–inorganic lead (Pb) halide perovskite is still hampered by the toxicity of Pb as well as its structural stability in the open air. Herein, based on the density-functional theory computation, we show that tin based layered quasi two-dimensional (2D) Ruddlesden-Popper hybrid organic-inorganic perovskite, X2(MA)n-1SnnI3n+1, possesses desirable electronic, excitonic and light absorption properties. Moreover, the electronic and optical properties could be adjustable via surface passivation and reduction of layers. By increasing its layer thickness, we could see that the band gap of the X2(MA)n-1SnnI3n+1 could be moved towards an optimal range (0.9–1.6 eV) of solar cells. In addition, theoretical assessment indicates that effective masses, carrier mobility and optical absorption of such perovskite are notably enhanced when compared to those in their 3D bulk homologous analogue. These features of such layered quasi Sn-based 2D hybrid perovskite could be applied in their photovoltaic and/or photoelectric correlated industries.