The physical properties of bismuth replacement in lead halogen perovskite solar cells: CH3NH3Pb1−Bi I3 compounds by ab-initio calculations

Soykan, C.; Göçmez, Hasan

doi:10.1016/j.rinp.2019.102278

Cited by 15 publications

(8 citation statements)

References 38 publications

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“…A first inspection of these values reveals a general tendency for both series of crystal phases: as the relative amounts of Bi rise, the band gap decreases. These observations parallel those previously reported on Bi-substituted 3D lead halide perovskites of the general APb 1– x Bi x X 3 formula (A = Cs and methylammonium, X = Br and I − ) and on the (still debated) PbI 2 /BiI 3 solid solutions . Besides, it is evident that the substitution of a small fraction of Pb by Bi on the all-lead end members is enough to trigger a substantial reduction in the value of E g : see, for instance, the decrease from 2.74 to 2.25 eV when moving from (TMSO)PbI 3 to (TMSO) 3 Pb 2.94 Bi 0.04 I 9 (Bi = 1%).…”

Section: Resultssupporting

confidence: 89%

Heterovalent Bi^III/Pb^II Ionic Substitution in One-Dimensional Trimethylsulfoxonium Halide Pseudo-Perovskites (X = I, Br)

et al. 2021

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We report on the synthesis and characterization of novel lead and bismuth hybrid (organic–inorganic) iodide and bromide pseudo-perovskites (ABX3) containing the trimethylsulfoxonium cation (CH3)3SO+ (TMSO) in the A site, Pb/Bi in the B site, and Br or I as X anions. All of these compounds are isomorphic and crystallize in the orthorhombic Pnma space group. Lead-based pseudo-perovskites consist of one-dimensional (1D) chains of face-sharing [PbX6] octahedra, while in the bismuth-based ones, the chains of [BiX6] are interrupted, with one vacancy every third site, leading to a zero-dimensional (0D) local structure based on separated [Bi2I9]3– dimers. Five solid solutions for the iodide with different Pb2+/Bi3+ ratios between (TMSO)PbI3 and (TMSO)3Bi2I9, and two for the bromide counterparts, were synthetized. Due to the charge compensation mechanism, these systems are best described by the (TMSO)3Pb3x Bi2(1–x)I9 (x = 0.98, 0.92, 0.89, 0.56, and 0.33) and (TMSO)3Pb3x Bi2(1–x)Br9 (x = 0.83 and 0.37) formulae. X-ray powder diffraction (XRPD) measurements were employed to determine the crystal structure of all studied species and further used to test the metal cation miscibility within monophasic samples not showing cation segregation. These systems can be described through an ionic defectivity on the pseudo-perovskite B site, where the Pb2+/Bi3+ replacement is compensated by one Pb2+ vacancy for every Bi3+ pair. This leads to a wide range of possible different (numerical and geometrical) chain configurations, leading to the unique features observed in XRPD patterns. The optical band gap of the iodide samples falls in the 2.11–2.74 eV range and decreases upon increasing the Bi3+ content. Interestingly, even a very low loading of Bi3+ (1%) is sufficient to reduce the band gap substantially from 2.74 to 2.25 eV. Periodic density functional theory (DFT) calculations were used to simulate the atomic and electronic structures of our samples, with predicted band gap trends in good agreement with the experimental ones. This work highlights the structural flexibility of such systems and accurately interprets the ionic defectivity of the different pseudo-perovskite structures.

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Section: Resultssupporting

confidence: 89%

Heterovalent Bi^III/Pb^II Ionic Substitution in One-Dimensional Trimethylsulfoxonium Halide Pseudo-Perovskites (X = I, Br)

et al. 2021

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“…This trend in band gap is also consistent with MA 3 Pb 3x Bi 2(1−x) I 9 system. [97,103] The band gap of MASr x Pb 1−x I 3 decreases relative to MAPbI 3 but is insensitive to the change of Sr 2+ content. [57,95] This phenomenon was also found in case of doping Ca 2+ into MAPbI 3 .…”

Section: B-site Dopingmentioning

confidence: 99%

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

Jin

Lou

Wang

2023

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up, but their weaknesses (bad stability and low efficiency) are obvious although it is expected as a promising candidate to address the toxicity of lead. [33] There are at least four main issues to be solved: i) The poor stability due to the oxidation of Sn 2+ in a low water and oxygen environment.ii) The low formation energy of Sn vacancies. iii) The fast formation rate of perovskite leads to poor film formation quality. iv) The mismatch of energy levels between SOIHP layer and the charge transport layer results in the charge transport barrier. [34] Therefore, it is urgent to resolve these problems in the POIHPs and SOIHPs to improve their performance, promoting the commercial application of perovskites in many fields. In order to address the issues aforementioned, compositional engineering plays a key role in achieving highly efficient and stable OIHPs. Notably, the modification of properties through ion doping is an effective way to improve the performance and broaden the application field of OIHPs in recent years, [1,[35][36][37][38][39][40] involving solar cells, light-emitting diodes, transistors, and so on. [1,4,6,41] In order to better understand doping, it is important to study the structural characteristics of perovskites. There are two main kinds of perovskites 3D and 2D perovskites, which were extensively explored in recent years. The typical 3D structure can be expressed as ABX 3 , where A is an organic cation such as CH 3 NH 3 + (MA), (NH 2 ) 2 CH + (FA), and Cs + ; B is a divalent cation such as Pb 2+ and Sn 2+ (we only mentioned in this article); X is halogen anions such as Cl − , Br − , and I − , respectively. The 2D perovskites can be categorized as Ruddlesden-Popper phase (RPP) A' 2 A n-1 B n X 3n+1 with 1 ≤ n < ∞, Dion-Jacobson phase (DJP) A''A n-1 B n X 3n+1 with 1 ≤ n < ∞, and alternating cations in the interlayer phase (ACIP) A'''A n B n X 3n+1 , where the A', A'' and A''' are an organic spacer cation such as aromatic or aliphatic alkylammonium monovalent cations; diamine compounds with two amino groups forming hydrogen bonds on both ends with the inorganic "quantum wells" (bivalent cations), and guanidine (GA), respectively. [1,[42][43][44] There are also lower-dimension (LD) perovskites such as 1D and 0D. [45][46][47] The ions doping can occur at the A, B, and X sites, or simultaneously happen at these sites. The doping that we mentioned in perovskite may differ from other semiconductors where it refers to a very small concentration of element addition, while our "doping" refers to a large amount of element addition which is more like an alloy or so. With the different doping strategies, the properties of POIHP and SOIHP can be effectively controlled or modified. The relationship between the

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“…13 The tetragonal I4/mcm perovskite displays anti-ferroelectric behavior. 27,38,51,59,70,71,74,[87][88][89][90][98][99][100]110 Because the MA + cations are hydrogen-bonded with I atoms in the PbI 6 octahedra, the orientations of the local MA + cations in the MAPbI 3 tetragonal phase can be changed by absorbing energy from external electric and thermal fields.…”

Section: Structural Symmetrymentioning

confidence: 99%

Ferroic alternation in methylammonium lead triiodide perovskite

Qin

et al. 2021

EcoMat

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Methylammonium lead triiodide (MAPbI 3 ) perovskite has attracted broad interest for solar cells, light-emitting diodes, and so forth. Experiments have captured that the alternative coexistence of polar and nonpolar domains in MAPbI 3 can be switched by photons and phonons. Therefore, it is urgent to clarify the interplay among the crystal space group, polarity, ferroic properties, and switching mechanisms for MAPbI 3 . Herein, we perform a statistical synthesis on ferroelectric and anti-ferroelectric features for tetragonal MAPbI 3 perovskite. The polar and nonpolar domains are ferroelectric with the I4cm space group and anti-ferroelectric with the I4/mcm space group, respectively.The domain wall (DW) separating nonpolar and polar regions is charged. Combining the effects of the electric properties of ferroic domains and the charged DWs, novel switching mechanisms are proposed in which photons and phonons drive alternations between ferroelectric and anti-ferroelectric domains, which provide a reasonable approach to clarify the ambiguous understanding of ferroic behavior for MAPbI 3 perovskite.

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The physical properties of bismuth replacement in lead halogen perovskite solar cells: CH3NH3Pb1−Bi I3 compounds by ab-initio calculations

Cited by 15 publications

References 38 publications

Heterovalent Bi^III/Pb^II Ionic Substitution in One-Dimensional Trimethylsulfoxonium Halide Pseudo-Perovskites (X = I, Br)

Heterovalent Bi^III/Pb^II Ionic Substitution in One-Dimensional Trimethylsulfoxonium Halide Pseudo-Perovskites (X = I, Br)

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

Ferroic alternation in methylammonium lead triiodide perovskite

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The physical properties of bismuth replacement in lead halogen perovskite solar cells: CH3NH3Pb1−Bi I3 compounds by ab-initio calculations

Cited by 15 publications

References 38 publications

Heterovalent BiIII/PbII Ionic Substitution in One-Dimensional Trimethylsulfoxonium Halide Pseudo-Perovskites (X = I, Br)

Heterovalent BiIII/PbII Ionic Substitution in One-Dimensional Trimethylsulfoxonium Halide Pseudo-Perovskites (X = I, Br)

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

Ferroic alternation in methylammonium lead triiodide perovskite

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Product

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Heterovalent Bi^III/Pb^II Ionic Substitution in One-Dimensional Trimethylsulfoxonium Halide Pseudo-Perovskites (X = I, Br)

Heterovalent Bi^III/Pb^II Ionic Substitution in One-Dimensional Trimethylsulfoxonium Halide Pseudo-Perovskites (X = I, Br)