Abstract
Despite the recognized potential of two-dimensional crystals in organic photovoltaics (OPVs), a comprehensive understanding of layer-dependent doping effects remains elusive. Here, we employed liquid-phase exfoliation to synthesize various layers of novel metal phosphorus tri-chalcogenide (TMPTC), Cd0.85PS3Li0.15H0.15. Molecular dynamics simulation shows that Cd0.85PS3Li0.15H0.15 tends to be distributed in the domain of D18. Although increasing the Cd0.85PS3Li0.15H0.15 layer can improve its ability to adsorb D18, it will also form a larger steric hindrance in the domain of D18. The 2L Cd0.85PS3Li0.15H0.15 has balanced adsorption capacity and steric hindrance, maximally inducing the crystallinity of D18, thus significantly promoting the charge transport and effectively suppressing the bulk charge recombination in D18:L8-BO devices. Consequently, the power conversion efficiency (PCE) of D18:L8-BO-based OPVs experienced a significant boost from 17.57 % to 19.59 %. In addition, the Cd0.85PS3Li0.15H0.15 dopants can enhance the nuclear radiation shielding ability of OPVs, which can provide the theoretical and experimental basis for developing two-dimensional TMPTCs dopants toward OPVs with nuclear radiation shielding.
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