First-principles investigation of silicon-substituted hybrid halide perovskites for lead-free optoelectronic applications
DOI:
https://doi.org/10.31349/RevMexFis.72.041005Keywords:
Formamidinium Halide Perovskite, silicon compound, Optoelectronic Properties, DFTAbstract
Organic–inorganic halide hybrid perovskites have been extensively investigated for a range of optoelectronic applications, including tandem solar cells. However, instability and lead toxicity in widely studied hybrid halide perovskites (HHPs) necessitate the exploration of non-toxic semiconductor alternatives.
Here, we investigate the structural and optoelectronic properties of formamidinium silicon iodide (FASiI3) using two complementary computational frameworks: the GGA–PBE functional and TB-mBJ exchange-correlation potential. Our results show that FASiI3 crystallizes in a cubic lattice (space group Pm3m) with an equilibrium lattice parameter a = 6.29 Å.
Electronic structure calculations reveal that the TB–mBJ approach provides a more reliable description of FASiI3’s semiconducting behavior, yielding a direct band gap conducive to photovoltaic operation. Optical analyses indicate pronounced anisotropy in the reflectivity and absorption spectra along the (xx) and (zz) axes, with absorption coefficients exceeding 105 cm−1 in the near-infrared (NIR) region of the solar spectrum. These findings underscore FASiI3’s potential as a lead-free, environmentally benign perovskite with robust light-harvestingcapabilities for next-generation photovoltaic and optoelectronic devices.
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