氢铅碘 | 134879-44-0

• 分子结构分类: 有机化合物
• 中文名称: 氢铅碘
• 英文名称: hydrogen lead triiodide
• 英文别名: triiodoplumbane
• CAS: 134879-44-0
• 化学式: HI₃Pb
• 分子量: 588.921
• InChiKey: YZGXQIQFJXEWNO-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  2.01
• 重原子数：
  4
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  氢铅碘 生成 碘化铅
  参考文献：
  名称：

  NANDZE, MITIO;NISIMURA, YAMAXARU;VATANABEH, CACAO

  摘要：

  DOI：

文献信息

• Managing Multiple Halide‐Related Defects for Efficient and Stable Inorganic Perovskite Solar Cells
  作者：Zhiteng Wang、Qingwen Tian、Hao Zhang、Huidong Xie、Yachao Du、Lei Liu、Xiaolong Feng、Adel Najar、Xiaodong Ren、Shengzhong (Frank) Liu

  DOI：10.1002/anie.202305815

  日期：2023.7.24

  Halide‐related surface defects on inorganic halide perovskite not only induce charge recombination but also severely limit the long‐term stability of perovskite solar cells. Herein, adopting density functional theory calculation, we verify that iodine interstitials (I_i) has a low formation energy similar to that of the iodine vacancy (V_I) and is also readily formed on the surface of all‐inorganic perovskite, and it is regarded to function as an electron trap. We screen a specific 2,6‐diaminopyridine (2,6‐DAPy) passivator, which, with the aid of the combined effects from halogen‐N_pyridine and coordination bonds, not only successfully eliminates the I_i and dissociative I₂ but also passivates the abundant V_I. Furthermore, the two symmetric neighboring ‐NH₂ groups interact with adjacent halides of the octahedral cluster by forming hydrogen bonds, which further promotes the adsorption of 2,6‐DAPy molecules onto the perovskite surface. Such synergetic effects can significantly passivate harmful iodine‐related defects and undercoordinated Pb²⁺, prolong carrier lifetimes and facilitate the interfacial hole transfer. Consequently, these merits enhance the power‐conversion efficiency (PCE) from 19.6 % to 21.8 %, the highest value for this type of solar cells, just as importantly, the 2,6‐DAPy‐treated CsPbI_3−xBr_x films show better environmental stability.

  摘要 无机卤化物包晶石上与卤化物相关的表面缺陷不仅会诱发电荷重组，还会严重限制包晶石太阳能电池的长期稳定性。在此，我们采用密度泛函理论计算，验证了碘间隙（Ii）具有与碘空位（VI）相似的低形成能，并且也容易在全无机包晶表面形成，被认为具有电子陷阱的功能。我们筛选了一种特殊的 2,6-二氨基吡啶（2,6-DAPy）钝化剂，借助卤素-吡啶和配位键的共同作用，它不仅成功地消除了 Ii 和离解的 I2，还钝化了丰富的 VI。此外，两个对称相邻的 -NH2 基团通过形成氢键与八面体簇的相邻卤化物相互作用，进一步促进了 2,6-DAPy 分子在包晶表面的吸附。这种协同效应可显著钝化与碘有关的有害缺陷和配位不足的 Pb2+，延长载流子寿命并促进界面空穴传输。同样重要的是，经过 2,6-DAPy 处理的 CsPbI3-xBrx 薄膜具有更好的环境稳定性。