Wu Tianmin, Chen Xian, Wang Jian
College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China.
Department of Physics and HKU-UCAS Joint Institute for Theoretical and Computational Physics at Hong Kong, The University of Hong Kong, Hong Kong, China.
J Phys Chem Lett. 2020 Aug 6;11(15):5938-5947. doi: 10.1021/acs.jpclett.0c01645. Epub 2020 Jul 13.
There has been intense interest in hybrid organic-inorganic perovskites (HOIPs) in the materials science community due to their unexpected and fascinating properties with respect to photovoltaic applications. The intrinsic toxicity of Pb-based HOIPs, however, seriously hinders its practical large-scale commercialization. Exploring novel stable and environmentally friendly high-performance HOIPs for sunlight harvesting therefore becomes a scientific research hotspot in the photovoltaic research community. In contrast to devoting a great amount of effort to searching promising metal-cation-based HOIPs for photovoltaics, a comprehensive investigation of a series of silicon-based HOIPs is carried out in this study to discover metal-free high-performance HOIPs for photovoltaics. Remarkably, a new family of unexplored metal-free HOIPs with promising electronic properties for solar cells, theoretically confirmed to possess excellent thermal and environmental stability, is eventually discovered and expected to be tested for further experimental synthesis and characterization. The present study marks a significant step toward discovering a series of novel metal-free HOIPs for photovoltaics and provides novel cognition for rational design regarding eco-friendly and environmentally friendly materials.
由于混合有机-无机钙钛矿（HOIPs）在光伏应用方面具有出人意料且引人入胜的特性，材料科学界对其产生了浓厚兴趣。然而，基于铅的HOIPs的内在毒性严重阻碍了其实际大规模商业化。因此，探索用于阳光采集的新型稳定且环境友好的高性能HOIPs成为光伏研究领域的一个科研热点。与致力于寻找有前景的基于金属阳离子的光伏HOIPs不同，本研究对一系列基于硅的HOIPs进行了全面研究，以发现用于光伏的无金属高性能HOIPs。值得注意的是，最终发现了一个新的未被探索的无金属HOIPs家族，其具有用于太阳能电池的有前景的电子特性，理论上证实具有优异的热稳定性和环境稳定性，并有望进行进一步的实验合成和表征测试。本研究标志着在发现一系列用于光伏的新型无金属HOIPs方面迈出了重要一步，并为生态友好型和环境友好型材料的合理设计提供了新的认识。
