Synthesis, crystal structure and phase transition in a perovskite type (CH3NH3)2M(X)2(Y)2(M=Sn; X=SCN; Y=Cl)

Karoui, Sahel; Chouaib, Hassen; Kamoun, S.

doi:10.1016/j.molstruc.2021.132206

Cited by 7 publications

(6 citation statements)

References 49 publications

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“…[36] In light of the available experimental data, we compute the valence energies and surface dipole densities as a function of molecular coverage for the SCN anion on FA * SnI 3 surface. Considering the reported crystal structures for adducts between SCN and metals such as Pb or Sn, [42,70] an iodine atom is replaced by the sulfur of the SCN anion. The relaxed structure of the slab with SCN anions is shown in Figure 3a (middle panel).…”

Section: Positive Surface Dipole Variationmentioning

confidence: 99%

“…[2,[36][37][38][39][40][41] For instance, a 2D organic-inorganic hybrid compound, (CH 3 NH 3 ) 2 Sn(SCN) 2 Cl 2 , has recently been reported. [42] Ligands such as 4-fluorophenethylammonium bromide (FPEABr), played a crucial role in forming a 2D/3D microstructure in FASnI 3 PSCs, [13] and were also employed to control the crystallization and mitigate the Sn 2+ oxidation. [43] Phenylethylamine (PEA) based molecules were also introduced as the synthetic ligand and for post synthetic ligand exchange in CsPbX 3 (X = Br or I) quantum dots (QDs) chemistry.…”

Section: Introductionmentioning

confidence: 99%

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Ligand Driven Control and F‐Doping of Surface Characteristics in FASnI₃ Lead‐Free Perovskites: Relation Between Molecular Dipoles, Surface Dipoles, Work Function Shifts, and Surface Strain

Basera,

Traore,

Jiang

et al. 2024

Adv Materials Inter

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The performance and operational stability of perovskite‐based devices heavily rely on the interfacial properties between the photoactive perovskite layer and charge transport layers. Understanding the theoretical relationship between surface/interface dipoles and surface energetics is crucial for scientific understanding and practical applications. In this study, a method is applied that bridges classical electromagnetism and modern atomistic approaches. The impact of dipolar ligand molecules functionalizing the FASnI3 perovskite surface is investigated, with inspection of the interplay between surface dipole, charge transfer, and local strain effect, and corresponding shifts in the valence level. The results reveal that the contribution of individual molecular entities to surface dipoles and electric susceptibilities follows an essentially additive behavior. The influence of F doping usually used to mitigate Sn oxidation in Sn‐based layer for photovoltaic applications, is also discussed. Furthermore, the findings are compared with predictions from classical approaches employing a capacitor model that links the induced vacuum level shift and the molecular dipole moment. The insights gained from the study provide theoretical guidelines for fine‐tuning the work functions of materials, thus enabling effective interfacial engineering in this class of semiconductors.

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Section: Positive Surface Dipole Variationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ligand Driven Control and F‐Doping of Surface Characteristics in FASnI₃ Lead‐Free Perovskites: Relation Between Molecular Dipoles, Surface Dipoles, Work Function Shifts, and Surface Strain

Basera,

Traore,

Jiang

et al. 2024

Adv Materials Inter

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“…[ 122,123 ] Besides, halogen doping can happen in 2D and 0D systems. [ 116,124,125 ] There is also a handful of examples for replacing halogen with thiocyanate ion (SCN − ) in the OIHPs, [ 37,126–128 ] which also happen in all‐inorganic halide perovskite such as CsPbI 3 . [ 129 ]…”

Section: Doping Strategiesmentioning

confidence: 99%

Section: Doping Strategiesmentioning

confidence: 99%

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Doping Strategies for Promising Organic–Inorganic Halide Perovskites

Jin

Lou

Wang

2023

Small

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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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Dielectric study and optical properties of the two-dimensional perovskite (CH3NH3)2Sn(SCN)2Cl2 for optoelectronic applications

Karoui,

Kamoun

2023

Indian J Phys

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Synthesis, crystal structure and phase transition in a perovskite type (CH3NH3)2M(X)2(Y)2(M=Sn; X=SCN; Y=Cl)

Cited by 7 publications

References 49 publications

Ligand Driven Control and F‐Doping of Surface Characteristics in FASnI₃ Lead‐Free Perovskites: Relation Between Molecular Dipoles, Surface Dipoles, Work Function Shifts, and Surface Strain

Ligand Driven Control and F‐Doping of Surface Characteristics in FASnI₃ Lead‐Free Perovskites: Relation Between Molecular Dipoles, Surface Dipoles, Work Function Shifts, and Surface Strain

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

Dielectric study and optical properties of the two-dimensional perovskite (CH3NH3)2Sn(SCN)2Cl2 for optoelectronic applications

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Synthesis, crystal structure and phase transition in a perovskite type (CH3NH3)2M(X)2(Y)2(M=Sn; X=SCN; Y=Cl)

Cited by 7 publications

References 49 publications

Ligand Driven Control and F‐Doping of Surface Characteristics in FASnI3 Lead‐Free Perovskites: Relation Between Molecular Dipoles, Surface Dipoles, Work Function Shifts, and Surface Strain

Ligand Driven Control and F‐Doping of Surface Characteristics in FASnI3 Lead‐Free Perovskites: Relation Between Molecular Dipoles, Surface Dipoles, Work Function Shifts, and Surface Strain

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

Dielectric study and optical properties of the two-dimensional perovskite (CH3NH3)2Sn(SCN)2Cl2 for optoelectronic applications

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Product

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About

Ligand Driven Control and F‐Doping of Surface Characteristics in FASnI₃ Lead‐Free Perovskites: Relation Between Molecular Dipoles, Surface Dipoles, Work Function Shifts, and Surface Strain

Ligand Driven Control and F‐Doping of Surface Characteristics in FASnI₃ Lead‐Free Perovskites: Relation Between Molecular Dipoles, Surface Dipoles, Work Function Shifts, and Surface Strain