Effect of heterocyclic spacer on property of hole-transporting materials with silafluorene core for perovskite solar cells

摘要: Abstract Three hole-transporting molecules S-O, S-S and S-Se are designed through introducing heterocyclic spacers into the silafluorene core of S101. The effects spacer on geometry, electronic property hole mobility these materials investigated systematically using DFT, Marcus formula Einstein relation. HOMO energy levels lower than that S101 from calculated results, indicating introduction can improve open circuit voltage device. Further, all with have larger coupling relative to because more efficient intermolecular π-π stacking interactions, which makes their be higher will decrease gradually increase heteroatom number. That is, way enhance transfer ability. present theoretical investigation provides a meaningful for improving transport silafluorene-based materials.