A new approach to predict the formation of 3D hybrid organic‐inorganic perovskites

Kumar, Aditya; Singh, Ajeet; Ojha, Animesh K.

doi:10.1002/qua.26012

Cited by 8 publications

(8 citation statements)

References 65 publications

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“…Symbols of (★), (⬥), (×), and (+) represent the experimentally reported perovskite, the experimentally reported nonperovskite, the ABX 3 combination with the organic cations reported, and the ABX 3 combinations with the organic cations proposed by t-µ-β relation. Reproduced with permission [84]. Copyright 2019, Wiley.…”

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confidence: 99%

Research Direction toward Scalable, Stable, and High Efficiency Perovskite Solar Cells

Park

2019

Advanced Energy Materials

230

128

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Discovery of the 9.7% efficiency, 500 h stable solid‐state perovskite solar cell (PSC) in 2012 triggered off a wave of perovskite photovoltaics. As a result, a certified power conversion efficiency (PCE) of 25.2% was recorded in 2019. Publications on PSCs have increased exponentially since 2012 and the total number of publications reached over 13 200 as of August 2019. PCE has improved by developing device structures from mesoscopic sensitization to planar p‐i‐n (or n‐i‐p) junction and by changing composition from MAPbI3 to FAPbI3‐based mixed cations and/or mixed anion perovskites. Long‐term stability has been significantly improved by interfacial engineering with hydrophobic materials or the 2D/3D concept. Although small area cells exhibit superb efficiency, scale‐up technology is required toward commercialization. In this review, research direction toward large‐area, stable, high efficiency PSCs is emphasized. For large‐area perovskite coating, a precursor solution is equally important as coating methods. Precursor engineering and formulation of the precursor solution are described. For hysteresis‐less, stable, and higher efficiency PSCs, interfacial engineering is one of the best ways as defects can be effectively passivated and thereby nonradiative recombination is efficiently reduced. Methodologies are introduced to minimize interfacial and grain boundary recombination.

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confidence: 99%

Research Direction toward Scalable, Stable, and High Efficiency Perovskite Solar Cells

Park

2019

Advanced Energy Materials

230

128

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“… 22 The values of IP and EA can be defined as IP = − E HOMO and EA = − E LUMO. 42 Due to substitution of different electron withdrawing groups to NiPc, the values of IP and EA are increased. This means that the electron mobility of XNiPc is enhanced compared to NiPc.…”

Section: Results and Discussionmentioning

confidence: 99%

“…The value of η of the designed ETLs is calculated using the relation ( E LUMO – E HOMO )/2. 42 The calculated values of η are listed in Table 4 . The values of η indicate that the stability of the designed ETLs is comparable to that of NiPc.…”

Section: Results and Discussionmentioning

confidence: 99%

“…The stability of the designed ETL molecules is investigated by calculating the values of their chemical hardness (η). , The large value of η corresponds to higher stability of the ETLs. The value of η of the designed ETLs is calculated using the relation ( E LUMO – E HOMO )/2 . The calculated values of η are listed in Table .…”

Section: Results and Discussionmentioning

confidence: 99%

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Designing Organic Electron Transport Materials for Stable and Efficient Performance of Perovskite Solar Cells: A Theoretical Study

Kumar¹,

Ojha

Vyas

2021

ACS Omega

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In this article, electron transporting layer (ETL) materials are designed to enhance the performance and stability of methyl ammonium lead iodide (MAPbI 3 ) perovskite solar cells (PSCs). The optical and electronic properties of the designed ETLs are investigated using density functional theory. The designed ETLs show better charge mobility compared to nickel phthalocyanines (NiPcs). The NiPc, a hole transporting layer material, shows ETL-like behavior for PSCs with the substitution of different electron withdrawing groups (X = F, Cl, Br, and I). The stability and electron injection behavior of the designed ETLs are improved. The Br 16 NiPc shows the highest charge mobility. Further, the stability of the designed ETLs is relatively better compared to NiPc. Due to the hydrophobic nature, the designed ETLs act as a passivation layer for perovskites and prevent the absorber materials from degradation in the presence of moisture and provide extra stability to the PSCs. The effect of designed ETLs on the performance of MAPbI 3 solar cells is also investigated. The PSCs designed with Br 16 NiPc as an ETL shows a relatively better (23.23%) power conversion efficiency (PCE) compared to a TiO 2 -based device (21.55%).

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“…Ionization potential and electron affinity are defined as negative of HOMO energy and LUMO energy, respectively. 55 For n-type semiconductors, E.A. should be higher for better electron transport, likewise for p-type semiconductor I.P.…”

Section: Optimized Structures Electronic Bandgaps Electron Affinity I...mentioning

confidence: 99%

Fluorinated copper phthalocyanine as an electron transport material in perovskite solar cell

Pindolia

Pandya

Shinde

et al. 2022

Intl J of Energy Research

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Summary The state‐of‐art charge transport materials, TiO2 and Spiro‐OMeTAD suffer from various drawbacks such as instability, lengthy fabrication procedure and low charge mobilities. In this paper, we have studied copper phthalocyanine (CuPc) and halogen‐substituted copper phthalocyanine (X16CuPc; X = F, Cl, Br, I) through density functional theory (DFT) and determined their ground state properties, excited state properties and solubility in DMSO (widely used solvent in the fabrication of perovskite solar cell [PSC]). We have shown that fluorinated copper phthalocyanine(F16CuPc) acts as an electron transport layer (ETL) and CuPc acts as a hole transport layer (HTL) in MAPbI3‐based PSC. The moisture stability of CuPc and F16CuPc has been established and it has been shown that CuPc and F16CuPc will protect the perovskite layer from degradation due to the presence of moisture in the surroundings. Using the properties obtained via DFT, PSC has been simulated using SCAPS, and it is established that CuPc as hole transport material and F16CuPc as electron transport material gives better efficiency compared with the state of art charge transport materials (TiO2 and Spiro‐OMeTAD). The device has been optimized with respect to (w.r.t.) thickness, doping concentration, defect density and interface defect density. We have studied the effect of series resistance, shunt resistance and temperature on the performance of PSC and this configuration has shown good thermal stability. Carbon has been proposed as an alternative to gold as the back contact thereby making our device more economical. The optimized device showed quantum efficiency of (81.59% to 98.69%) in the visible region. A fill factor of 79.01%, power conversion efficiency of 22.30% has been obtained.

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A new approach to predict the formation of 3D hybrid organic‐inorganic perovskites

Cited by 8 publications

References 65 publications

Research Direction toward Scalable, Stable, and High Efficiency Perovskite Solar Cells

Research Direction toward Scalable, Stable, and High Efficiency Perovskite Solar Cells

Designing Organic Electron Transport Materials for Stable and Efficient Performance of Perovskite Solar Cells: A Theoretical Study

Fluorinated copper phthalocyanine as an electron transport material in perovskite solar cell

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