Rigid Amine‐Induced Pseudo‐3 D Lead‐Free Bismuth Halide Perovskite with an Improved Band Edge for Visible‐Light Absorption

Wang, Yan Yan; Liu, Yuanyuan; Bi, Le-Yu; Yang, Mingming; Sun, Huaming; Zheng, Yan‐Zhen; Zhang, Guofang; Gao, Ziwei

doi:10.1002/cssc.202000282

Cited by 16 publications

(14 citation statements)

References 67 publications

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“…The other polymorphic 1D chain seems to be more promising because of the trans -connectivity of the octahedra along an infinite direction, as found in (CH 3 NH 3 )PbI 3 for instance, which is not found in the 1D cis -MI 5 network or in the 2D M 2 X 9 ( m = 2; ⟨111⟩ series) perovskite network. As a result of the linear ···I–Bi–I–Bi–I··· chain, corresponding hybrids exhibit an intense black color as in the recent example of [1,1′-(1, n -alkanediyl)bis(4-methylpyridinium]BiI 5 or in a series of compounds based on the electron acceptor methylviologen dication (MV 2+ ) reported by some of us, (MV)MI 3 Cl 2 and (MV)MBr 3.2 I 1.8 (M = Bi or Sb), , or by Lang et al, (MV)BiI 5 , 10 years ago, and more recently by Gao in which (MV)BiI 5 is viewed as a pseudo-3D Bi-based network . We aimed to explore the potential of such trans -BiI 5 materials as absorbers in PSCs.…”

Section: Introductionmentioning

confidence: 87%

“…As a result of the linear 29 or in a series of compounds based on the electron acceptor methylviologen dication (MV 2+ ) reported by some of us, (MV)MI 3 Cl 2 and (MV)MBr 3.2 I 1.8 (M = Bi or Sb), 30,31 or by Lang et al, (MV)BiI 5 , 32 10 years ago, and more recently by Gao in which (MV)BiI 5 is viewed as a pseudo-3D Bi-based network. 33 We aimed to explore the potential of such trans-BiI 5 materials as absorbers in PSCs. However, the very low solubility of these methylviologen-based compounds in a solvent such as DMF or DMSO precludes the formation of good quality thin films, and subsequent incorporation into solar cells.…”

Section: ■ Introductionmentioning

confidence: 99%

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From Zero- to One-Dimensional, Opportunities and Caveats of Hybrid Iodobismuthates for Optoelectronic Applications

et al. 2021

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The association of the electron acceptor 4,4'-amino-bipyridinium (AmV 2+ ) dication and BiI3 in an acidic solution affords three organic−inorganic hybrid materials, (AmV)3(BiI6)2 ( 1), (AmV)2(Bi4I16) (2), and (AmV)BiI5 (3), whose structures are based on isolated BiI6 3− and Bi4I16 4− anion clusters in 1 and 2, respectively, and on a one-dimensional (1D) chain of trans-connected corner-sharing octahedra in 3. In contrast with known methylviologen-based hybrids, these compounds are more soluble in polar solvents, allowing thin film formation by spin-coating. (AmV)BiI5 exhibits a broad absorption band in the visible region leading to an optical bandgap of 1.54 eV and shows a PV effect as demonstrated by a significant open-circuit voltage close to 500 mV. The electronic structure of the three compounds has been investigated using first-principles calculations based on density functional theory (DFT). Unexpectedly, despite the trans-connected cornershared octahedra, for (AmV)BiI5, the valence state shows no coupling along the wire direction, leading to a high effective mass for holes, while in contrast, the strong coupling between Bi 6px orbitals in the same direction at the conduction band minimum suggests excellent electron transport properties. This contributes to the low current output leading to the low efficiency of perovskite solar cells based on (AmV)BiI5. Further insight is provided for trans-and cis-MI5 1D model structures (M = Bi or Pb) based on DFT investigations.

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Section: Introductionmentioning

confidence: 87%

Section: ■ Introductionmentioning

confidence: 99%

From Zero- to One-Dimensional, Opportunities and Caveats of Hybrid Iodobismuthates for Optoelectronic Applications

et al. 2021

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“…Bi 3+ can be linked to halides, forming various connective modes, such as [BiI ] n . [12][13][14][15][16][17] 1D bismuth-based perovskitoid materials have shown great potential for X-ray detectors. (H 2 MDAP)BiI 5 (H 2 MDAP = N-methyl-1,3-diaminopropanium) exhibited a sensitivity of 1 µC Gy air −1 cm −2 , as reported in 2019.…”

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confidence: 99%

Water‐Resistant Lead‐Free Perovskitoid Single Crystal for Efficient X‐Ray Detection

Chen

et al. 2022

Adv Funct Materials

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Despite the rapid progress of hybrid organic-inorganic halide perovskites in optoelectronic applications, their water resistance is still limited because of the interaction of both the organic and inorganic components with water molecules. In this study, a cation engineering protocol to obtain a material with inherent high water resistance by incorporating benzamidinium (BAH) cations into the bismuth halide framework is developed. Analysis of the crystal structure indicates that (BAH)BiI 4 exhibits a molecular 1D perovskitoid structure with an edge-sharing mode and strong noncovalent interactions within the crystal, including I•••I interaction, hydrogen bonding, and π-π stacking between adjacent BAH cations. Such strong noncovalent interactions provide excellent water resistance, with negligible decomposition of crystals during water soaking for two months. The feasibility of the (BAH)BiI 4 crystal for X-ray detection, with a sensitivity as high as 1181.8 µC Gy air −1 cm −2 and a detection limit below 77 nGy air s −1 under 50 V bias is further demonstrated. Such good values are due mainly to efficient charge transport along the π-π stacking between neighboring BAH cations and I•••I interactions between adjacent inorganic chains. These findings provide a new approach to improve the water resistance of perovskite/perovskitoid optoelectronic devices.

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“…Solvothermal synthesis has been previously exploited for the discovery of new iodobismuthates, ,,, as growth of single crystals is normally required for structural characterization. The products of such reactions depend on the subtle interplay of a wide range of variables, including the composition of the reaction mixtures, pH, pressure, and temperature.…”

Section: Discussionmentioning

confidence: 99%

Multiple Roles of 1,4-Diazabicyclo[2.2.2]octane in the Solvothermal Synthesis of Iodobismuthates

et al. 2021

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Hybrid bismuth-containing halides are emerging as alternative candidates to lead-containing perovskites for light-harvesting applications, as Bi 3 + is isoelectronic with Pb 2 + and the presence of an active lone pair of electrons is expected to result in outstanding charge-carrier transport properties. Here, we report a family of one binary and three ternary iodobismuthates containing 1,4-diazabicyclo[2.2.2]octane (DABCO). These materials have been prepared solvothermally and their crystal structures, thermal stability, and optical properties determined. Reactions carried out in the presence of bismuth iodide and DABCO produced (C 6 H 12 N 2 )BiI 3 ( 1 ), which consists of hybrid ribbons in which pairs of edge-sharing bismuth octahedra are linked by DABCO ligands. Short I···I contacts give rise to a three-dimensional network. Similar reactions in the presence of copper iodide produced (C 8 H 17 N 2 ) 2 Bi 2 Cu 2 I 10 (2) and [(C 6 H 13 N 2 ) 2 BiCu 2 I 7 ](C 2 H 5 OH) (3) in which either ethylated DABCO cations (EtDABCO) + or monoprotonated DABCO cations (DABCOH) + are coordinated to copper in discrete tetranuclear and trinuclear clusters, respectively. In the presence of potassium iodide, a unique three-dimensional framework, (C 6 H 14 N 2 )[(C 6 H 12 N 2 )KBiI 6 ] (4) , was formed, which contains one-dimensional hexagonal channels approximately 6 Å in diameter. The optical band gaps of these materials, which are semiconductors, range between 1.82 and 2.27 eV, with the lowest values found for the copper-containing discrete clusters. Preliminary results on the preparation of thin films are presented.

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Rigid Amine‐Induced Pseudo‐3 D Lead‐Free Bismuth Halide Perovskite with an Improved Band Edge for Visible‐Light Absorption

Abstract: Figure 2. a) Crystals tructure of 2 viewed along the [100] direction. b) [BiCl 5 ] n 2nÀ chain structurei n2,v iewed alongt he [001] direction.

Cited by 16 publications

References 67 publications

From Zero- to One-Dimensional, Opportunities and Caveats of Hybrid Iodobismuthates for Optoelectronic Applications

From Zero- to One-Dimensional, Opportunities and Caveats of Hybrid Iodobismuthates for Optoelectronic Applications

Water‐Resistant Lead‐Free Perovskitoid Single Crystal for Efficient X‐Ray Detection

Multiple Roles of 1,4-Diazabicyclo[2.2.2]octane in the Solvothermal Synthesis of Iodobismuthates

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