Spin–Orbit Coupling Effect Bandgaps Engineering of the Lead‐Free Perovskites FABI3 (B = Sn or Ge) Materials for Tandem Solar Cells: First Principle Investigation of Structural and Electronic Properties

Abstract

Pb‐free perovskites are novel compounds that are currently being studied, essentially for their photovoltaic applications. In this article, the hybrid organic–inorganic perovskite for photovoltaic applications is studied. In fact, the structural and electronic properties of the perovskite FABI3 (B = Sn, Ge, or Pb and FA = formamidinium: CH(NH2)2) applying the density functional theory method executed in the Quantum Espresso framework are studied and discussed. The band structures of these perovskites have been presented; it is shown that these perovskites have a semiconductor nature, with a bandgap value of 1.36 eV for FASnI3, 1.72 eV for FAGeI3, and 1.61 eV for FAPbI3. Also, the density of states and partial density of states have been presented and discussed for each of these materials. Indeed, the structural properties of these perovskites are investigated and demonstrated that the optimized value of the lattice parameter is 6.35 Å for the FASnI3, while for the FAGeI3, this value is 6.3 Å and 6.5 Å for FAPbI3. Moreover, the impact of the lattice parameter on the bandgap value of FABI3 (B = Sn, Ge, or Pb) has been investigated, and it has been demonstrated that as the lattice parameter increases, the bandgap increases. The results of this work can be utilized as a guideline for the development of new efficient, lead‐free perovskite devices, including tandem solar cells.