A chiral lead-free photoactive hybrid material with a narrow bandgap,Inorganic Chemistry Frontiers

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A chiral lead-free photoactive hybrid material with a narrow bandgap
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2020-06-09 , DOI: 10.1039/d0qi00546k
Yaobin Li _{1,

2,

3,

4,

5} , Tao Yang _{1,

2,

3,

4,

5} , Xitao Liu _{1,

2,

3,

4,

5} , Shiguo Han _{1,

2,

3,

4,

5} , Jiaqi Wang _{1,

2,

3,

4,

5} , Yu Ma _{1,

2,

3,

4,

5} , Wuqian Guo _{1,

2,

3,

4,

5} , Junhua Luo _{1,

2,

3,

4,

5} , Zhihua Sun _{1,

2,

3,

4,

5}

Affiliation

Organic–inorganic hybrid perovskites, most remarkably CH₃NH₃PbI₃, have drawn a worldwide range of attention due to their great potential in optoelectronic and photovoltaic applications. Nevertheless, the concern on the toxicity of the lead (Pb) element in chemical composition deserves to be addressed before it is further commercialized. In the present study, a new lead-free hybrid perovskite-like compound, namely (C₅H₁₁N₃)SbI₅ (1, where C₅H₁₁N₃²⁺ is histaminium), has been synthesized and belongs to the chiral space group, P2₁2₁2₁. Structurally, 1 features a distinct perovskite-type architecture of one-dimensional (1D) zigzag chains formed by the corner-sharing SbI₆ octahedra with organic histaminium cations linked to the 1D chain framework via strong N–H⋯I hydrogen bonds. It is noteworthy to mention that 1 enables a wide absorption cutoff at 693 nm, corresponding to the narrow optical bandgap (E_g) of ∼1.79 eV. Consequently, the distinct semiconducting behaviors and notable photoresponses in the visible-light range have been observed in 1, of which the photocurrent on/off ratio reaches up to ∼100 under light illumination at 650 nm. Density functional theory calculation reveals that the 1D zigzag chains formed by inorganic SbI₆ octahedra determine its electronic structure and photoelectric activities. In addition to the excellent repeatability of photo-induced currents, 1 also demonstrates superior phase stability and thermal stability. We believe that this study throws light on the further exploration of new lead-free hybrid perovskites for optoelectronic applications.

中文翻译：

具有窄带隙的手性无铅光敏杂化材料

有机-无机杂化钙钛矿，最引人注目的是CH ₃ NH ₃ PbI ₃，由于它们在光电和光伏应用中的巨大潜力而引起了全世界的关注。尽管如此，在进一步商业化之前，有关铅（Pb）元素在化学成分中的毒性的担忧值得解决。在本研究中，已经合成了一种新的无铅杂化钙钛矿样化合物，即（C ₅ H ₁₁ N ₃）SbI ₅（1，其中C ₅ H ₁₁ N ₃²⁺是组织胺），属于手性，空间群，P2 ₁ 2 ₁ 2 ₁。在结构上，1具有独特的一维（1D）之字形钙钛矿型结构，该结构由与SbI ₆八面体的边角共享形成，并具有通过强N–H⋯I氢键与1D链骨架连接的有机组氨酸阳离子。值得一提的是，1使得在693 nm处的吸收截止较宽，对应于约1.79 eV的窄光学带隙（E _g）。因此，在1中观察到了明显的半导体行为和可见光范围内的显着光响应。，其中在650 nm的光照下，光电流通/断比达到约100。密度泛函理论计算表明，由无机SbI ₆八面体形成的一维Z字形链决定了其电子结构和光电活性。除了具有出色的光感应电流可重复性之外，1还展示了出色的相稳定性和热稳定性。我们相信，这项研究为光电子应用中新型无铅混合钙钛矿的进一步开发提供了参考。

更新日期：2020-07-28

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