First-principles investigations were performed to elucidate the effects of A and X in Ge-based MAGeX3 perovskites (MA = CH3NH3+; X = Cl−, Br−, and I−) and AGeI3 (A = Cs+, CH3NH3+, HC(NH2)2+, CH3C(NH2)2+, and C(NH2)3+) on the photoelectronic properties.

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Two spiroannulated molecular structures with dithiafulvenyl units functionalized at the 2,2',7,7'- (SFX-DTF1) and 2,3',6,'7- (SFX-DTF2) positions of a spiro[fluorene-9,9'-xanthene] core were synthesized. Studies revealed the hole mobility was significantly influenced by the dithiafulvenyl functionalized positions in the molecular structure. To explore their primary applications as hole-transporting materials in perovskite solar cells, SFX-DTF1-based devices exhibited a power conversion efficiency of 10.67% without the use of p-type dopants, yielding good air stability.

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