Advances in molecular engineering of organic-inorganic/inorganic halide perovskites: Photochemical properties behind the energy conversion ability

Arkan, Foroogh; Izadyar, Mohammad

doi:10.1016/j.solener.2019.10.063

Cited by 17 publications

(10 citation statements)

References 43 publications

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“…The A‐site cations such as Az, Imidazolium (Im), Hydrazinium (Hy), and Thallium (Tl + ) can occupy the A‐site in the typical 3D OIHPs (the formula: ABX 3 ), in the theoretical research. [ 215 ] The (CH 3 NH 2 F)PbI 3 perovskite shows relatively improved properties in structural stability, band gap, and optical properties compared to MAPbI 3 . Therefore, we may incorporate the CH 3 NH 2 F + into the MAPbI 3 or other analogs to improve the band match and stability.…”

Section: Perspectivementioning

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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Section: Perspectivementioning

confidence: 99%

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

Jin

Lou

Wang

2023

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“…Exchange correlation generalized gradient approximation (GGA) have been successfully applied in the computation of double perovskite materials 17,48–50 . The use of the basis set LANL2DZ has already been reported in the study of perovskite materials 51–53 . Based on the literature, we have selected exchange correlation B3PW91 with basis set LANL2DZ for geometry and frequency optimization of double perovskites A 2 BI 6 (A = Cs, K, Rb; B = Pt, Sn).…”

Section: Computational Detailsmentioning

confidence: 99%

A computational study of double perovskites A₂BI₆ (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory

Solanki

Sharma

Ranjan

et al. 2023

J of Physical Organic Chem

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Lead‐free double perovskite materials A2BI6 (A = Cs, K, Rb; B = Pt and Sn) have been studied and analyzed invoking density functional theory (DFT). Computed values of the HOMO–LUMO gap for lead‐free double perovskites material A2BI6 are found in the range of 1.062–2.811 eV. The energy gaps of K2PtI6, K2SnI6, and Rb2SnI6 are in the optimal energy gap range (0.9 to 1.6 eV) required for a lead‐free double perovskite system. Conceptual DFT‐based descriptors, viz., molecular hardness, softness, electronegativity, electrophilicity index, dipole moment, and polarizability, are computed. The result reveals that K2PtI6 shows high efficacy towards electron injection and may show the maximum electron driving force. The optical properties—refractive index and dielectric constant—of these perovskites are also computed. The maximum value of refractive index and dielectric constant is found for K2PtI6. Our computed results are in good agreement with the available experimental and other theoretical data. Perovskite materials K2PtI6, K2SnI6, and Rb2SnI6 display a suitable energy gap as well as a high refractive index and dielectric constant, which makes them suitable for photovoltaic applications.

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“…In this equation, c is the speed of light and a x is the radius of Bohr's exciton, which is expressed by Equation () [85]:

a_{x} = \frac{α^{2} normalμ normalε}{{(α - 1)}^{2} μ_{X}} a_{0}

where μ is the reduced mass of the electron in a hydrogen atom and a 0 is the Bohr radius. The exciton dissociation rate, R d , can be obtained from Equation () [86]:

R_{d} = \frac{8 π^{2}}{3 ћ^{3} ε^{2} E_{B}} ([], E_{LUMO}^{D} - E_{CB}^{A} - E_{B}) 2 ((), ћωϑ) μ_{X} a_{x}^{2}

where ω ϑ is the frequency of the incident phonon to the dyes.…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular engineering of triphenylamine‐based metal‐free organic dyes for dye‐sensitized solar cells

Pakravesh

Izadyar

Arkan

2021

Int J of Quantum Chemistry

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In this study, the photovoltaic properties of the organic dyes based on triphenylamine having a D-π-A structure including TC201, TC202, TC203, TC601, H-P, F-P, FF-P, T-F, and P1B were investigated theoretically. In this model, triphenylamine was used as an electron donor, cyanoacrylic acid, and benzoic acid as the electron acceptors, and anthracene phenyl, anthracene vinyl phenyl, anthracene ethynyl phenyl, ethynyl anthracene phenyl, styryl phenyl, styryl-2-fluorophenyl, styryl-2,6-difluorophenyl, styryl furan, and styryl as the π-conjugated systems. The results show that a change in the π-conjugated system and electron acceptor affect the properties of the dyesensitized solar cell (DSSC). Also, TC601 dye having the ethynyl anthracene phenyl π-conjugated system shows the highest charge transfer distance (D CT) and the least overlap of the electron-hole distribution (S) in comparison with other dyes. Moreover, the presence of a triple bond in the vicinity of triphenylamine increases the resonance effect of the π-electrons that facilitates the process of charge transfer in this dye. Spectroscopic analysis shows that H-P and F-P dyes have the higher molecular absorption coefficients and TC202, TC203, F-P, and T-F dyes show a red shift in comparison with other dyes. Moreover, the voltage-current curve of the studied dyes shows that the highest values of the open circuit voltage and short circuit current density are related to P1B and TC601 dyes, respectively. Finally, TC601 and P1B are proposed as the best candidates to be used in the DSSCs due to their maximum incident photon to current conversion efficiency.

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Advances in molecular engineering of organic-inorganic/inorganic halide perovskites: Photochemical properties behind the energy conversion ability

Cited by 17 publications

References 43 publications

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

A computational study of double perovskites A₂BI₆ (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory

Molecular engineering of triphenylamine‐based metal‐free organic dyes for dye‐sensitized solar cells

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Advances in molecular engineering of organic-inorganic/inorganic halide perovskites: Photochemical properties behind the energy conversion ability

Cited by 17 publications

References 43 publications

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

Doping Strategies for Promising Organic–Inorganic Halide Perovskites

A computational study of double perovskites A2BI6 (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory

Molecular engineering of triphenylamine‐based metal‐free organic dyes for dye‐sensitized solar cells

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A computational study of double perovskites A₂BI₆ (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory