Emerging class of SrZrS3 chalcogenide perovskite solar cells: Conductive MOFs as HTLs - A game changer?

Abstract

The emerging SrZrS₃ chalcogenide perovskite has been suggested as a potential alternative to lead halide perovskites, offering unique optoelectronic properties while addressing concerns such as lead toxicity and instability. Our research explored its potential, demonstrating the use of conductive metal-organic frameworks (c-MOFs) Cu-MOF ({[Cu₂(6-mercapto nicotinate)]·NH₄}n), NTU-9, Fe₂(DSBDC), Sr-MOF ({[Sr(ntca)(H₂O)₂]·H₂O}n), Mn₂(DSBDC), and Cu₃(HHTP)₂ as promising substitutes for traditional HTLs via SCAPS-1D. By systematically optimizing the absorber and HTL properties, maximum PCEs of 30.60 %, 29.78 %, 28.29 %, 28.44 %, 28.80 %, and 28.62 % were accomplished for solar cell devices based on the aforementioned MOFs, respectively. Comparative analysis of initial and optimized solar cells using energy band diagrams, Nyquist plots, and quantum efficiency revealed that optimized devices consistently raised quasi-Fermi levels, significantly enhanced conductivity, and boosted solar cell performance. Additionally, the high recombination resistance of 1.4 × 10⁷ Ω cm², improved spectral response of 35 % in the NIR region, and heightened built-in potential (∼0.99 V) resulted in the highest efficiency of 30.60 % for Cu-MOF solar cells. This research highlights the promising potential of novel SrZrS₃ absorbers and the utilization of c-MOFs as HTLs in solar cells, positioning them as a game changer in the PV field.