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), CdPSLiH. Molecular dynamics simulation shows that CdPSLiH tends to be distributed in the domain of D18. Although increasing the CdPSLiH layer can improve its ability to adsorb D18, it will also form a larger steric hindrance in the domain of D18. The 2L CdPSLiH 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 CdPSLiH 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.

中文翻译：

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层优化的 Cd0.85PS3Li0.15H0.15 触发供体结晶，用于具有核辐射屏蔽的高性能有机光伏发电


尽管二维晶体在有机光伏（OPV）中的潜力已得到认可，但对层相关掺杂效应的全面理解仍然难以实现。在这里，我们采用液相剥离法合成了多层新型金属磷三硫属化物（TMPTC）CdPSLiH。分子动力学模拟表明CdPSLiH倾向于分布在D18域中。虽然增加CdPSLiH层可以提高其吸附D18的能力，但也会在D18的域内形成较大的空间位阻。 2L CdPSLiH具有平衡的吸附能力和空间位阻，最大限度地诱导D18的结晶度，从而显着促进电荷传输并有效抑制D18:L8-BO器件中的体电荷复合。因此，基于 D18:L8-BO 的 OPV 的功率转换效率 (PCE) 从 17.57% 显着提升至 19.59%。此外，CdPSLiH掺杂剂可以增强OPV的核辐射屏蔽能力，这可以为开发具有核辐射屏蔽OPV的二维TMPTCs掺杂剂提供理论和实验基础。