Band gaps engineering of the lead-free perovskites FABI3 (B= Sn, Ge or Pb) materials for all Pb-free Tandem Solar Cells: first principle investigation of structural and electronic properties

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Abstract Pb-free perovskites are novel compounds that are currently most studied for their photovoltaic application in solar cells due to their less toxicity. In this paper, we are studying the Hybrid-Organic-Inorganic perovskite (HOIP) for photovoltaic application. In fact, we study and discuss the structural and electronic properties of the perovskite FABI3 (B= Sn, Ge or Pb) applying the DFT method executed in the Quantum Espresso framework. The band structure these perovskites has been presented; it is showed that these perovskits has a semi-conductor nature, with a band gap value 1.36eV for FASnI3, 1.72eV for FAGeI3 and 1.61eV for FAPbI3. Also, the DOS and PDOS have been presented and discussed of each one of these materials. Indeed, we investigate the structural properties of these perovskites and demonstrated that the optimized value of lattice parameter is 6.35Å for the FASnI3, While, for the FAGeI3, this value is 6.3Å. And 6.5Å for FAPbI3. Moreover, the impact of the lattice parameter on the band gap value of FABI3 (B =Sn, Ge or Pb) has been investigated, it is demonstrated that the lattice parameter increases, the band gap 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.

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