First-principles study on the electronic and optical properties of inorganic perovskite Rb1-xCsxPbI3 for solar cell applications

Abstract

Recently, replacing or mixing organic molecules in the hybrid halide perovskites with the inorganic Cs or Rb cations has been reported to increase the material stability with the comparable solar cell performance. In this work, we systematically investigate the electronic and optical properties of all-inorganic alkali iodide perovskites Rb1-xCsxPbI3 using the first-principles virtual crystal approximation calculations. Our calculations show that as increasing the Cs content x, lattice constants, band gaps, exciton binding energies, and effective masses of charge carriers decrease following the quadratic (linear for effective masses) functions, while static dielectric constants increase following the quadratic function, indicating an enhancement of solar cell performance upon the Rb addition to CsPbI3. When including the many-body interaction within the GW approximation and incorporating the spin-orbit coupling (SOC), we obtain more reliable band gap compared with experiment for CsPbI3, highlighting the importance of using GW+SOC approach for the all-inorganic as well as organic-inorganic hybrid halide perovskite materials.

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Cited by in corpus (6)

• Capturing Excitonic Effects in Lead Iodide Perovskites from Many-Body Perturbation Theory
• First-Principles Study on Material Properties and Stability of Inorganic Halide Perovskite Solid Solutions CsPb(I${}_{1-x}$Br${}_x$)${}_3$ towards High Performance Perovskite Solar Cells
• Electronic properties of Pb-I deficient lead halide perovskites
• Structural and optoelectronic properties of the inorganic perovskites AGeX3 (A = Cs, Rb; X = I, Br, Cl) for solar cell application
• Location and migration of interstitial Li ions in CsPbI${}_3$ crystals
• Influence of interstitial Li on the electronic properties of Li${}_x$CsPbI${}_3$ for photovoltaic and battery applications