Cation-Doping in Organic-Inorganic Perovskites to Improve the Structural Stability from Theoretical Prediction.
Cation-Doping in Organic-Inorganic Perovskites to Improve the Structural Stability from Theoretical Prediction.
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DOI：
10.1021/acs.jpclett.1c04142
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发表时间：
2022-01
期刊：
影响因子：
--
通讯作者：
Bing Xue;Lu Wang;Youyong Li
中科院分区：
文献类型：
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作者：
Bing Xue;Lu Wang;Youyong Li
有机-无机钙钛矿具有优异的光电性能，已成为太阳能电池中应用前景广阔的材料。然而，它们的低稳定性限制了它们的高转换效率。在第一性原理计算的基础上，我们从多种有机阳离子中筛选出了MAPbI3的最佳掺杂剂，并进一步揭示了阳离子掺杂稳定性提高的机理。我们的研究结果表明，大尺寸阳离子（即IPA+， TriMA+和GA+）的掺杂可以有效地抑制结构缺陷的形成和扩散，具有高缺陷形成能和大迁移势垒，这与晶格膨胀和更大的氢键形成有关。本研究为设计和合成高稳定性的有机-无机钙钛矿材料提供了重要的指导，并为理解钙钛矿材料的稳定性机理提供了有价值的见解，这可能会提高钙钛矿材料的光伏效率，扩大其广泛的应用范围。
With outstanding photoelectric properties, organic-inorganic perovskites have become promising materials in the application of solar cells. However, their low stability limits their high conversion efficiency. On the basis of first-principles calculations, we screened out the optimal dopant into MAPbI3 from a variety of organic cations, and further revealed the mechanism underneath for the improved stability of cations doping. Our results have demonstrated that the doping of large-size cations (i.e., IPA+, TriMA+, and GA+) could efficiently inhibit the formation and diffusion of structural defects with high defect formation energies and large migration barriers, which is associated with the lattice expansion and greater hydrogen-bond formation. Our theoretical findings address crucial guidelines to design and synthesize the organic-inorganic perovskite materials with high stability, and provide valuable insights in understanding the stability mechanism, which may enhance the photovoltaic efficiency of perovskite materials and extend their wide applications.