A first principle study of benzimidazobenzophenanthrolin and tetraphenyldibenzoperiflanthene to design and construct novel organic solar cells

Jahantigh, Farhad; Ghorashi, Seyed Mohammad Bagher; Belverdi, Amin Rezaei

doi:10.1016/j.physb.2018.04.033

Cited by 27 publications

(13 citation statements)

References 35 publications

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“…Sunlight is one of the natural resources that can be converted into electrical energy using photovoltaic cells. 1 While inorganic lead halides have been studied since the nineteenth century 2,3 and organic-inorganic halides have been of interest since the early twentieth century, the¯rst perovskitestructured hybrid halide compounds were reported in a study by Weber in 1978. In recent years, the use of organo-mineral perovskite compounds as light absorbers in the production of solar cells has been dramatically increased.…”

Section: Introductionmentioning

confidence: 99%

Optical Simulation and Investigation of the Effect of Hysteresis on the Perovskite Solar Cells

Jahantigh

Ghorashi

2019

NANO

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Perovskite solar cells have recently been considered to be an auspicious candidate for the advancement of future photovoltaic research. A power conversion efficiency (PCE) as high as 22% has been reported to be reached, which can be obtained through an inexpensive and high-throughput solution process. Modeling and simulation of these cells can provide deep insights into their fundamental mechanism of performance. In this paper, two different perovskite solar cells are designed by using COMSOL Multiphysics to optimize the thickness of each layer and the overall thickness of the cell. Electric potential, electron and hole concentrations, generation rate, open-circuit voltage, short-circuit current and the output power were calculated. Finally, PCEs of 20.7% and 26.1% were predicted. Afterwards, according to the simulation results, the role of the hole transport layer (HTL) was investigated and the optimum thickness of the perovskite was measured to be 200[Formula: see text]nm for both cells. Therefore, the spin coating settings are selected so that a coating with this thickness for cell 1 is deposited. In order to compare the performance of HTM layer, solar cells with a Spiro-OMeTAD HTM and without the HTM layer in their structure were fabricated. According to the obtained photovoltaic properties, the solar cell made with Spiro-OMeTAD has a more favorable open-circuit voltage ([Formula: see text]), short-circuit current density ([Formula: see text]), fill factor (FF) and PCE compared to the cell without the HTM layer. Also, hysteresis depends strongly on the perovskite grain size, because large average grain size will lead to an increase in the grain’s contact surface area and a decrease in the density of grain boundaries. Finally, according to the results, it was concluded that, in the presence of a hole transport layer, ion transfer was better and ion accumulation was less intense, and therefore, the hysteresis decreases.

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Section: Introductionmentioning

confidence: 99%

Optical Simulation and Investigation of the Effect of Hysteresis on the Perovskite Solar Cells

Jahantigh

Ghorashi

2019

NANO

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“…DCCnT-X (X = OCH 3 Finally, based on these findings mentioned earlier, we may conclude that DCC3T-X series (X = OH, OCH 3 , and NH 2 ) are better candidates with respect to the prototypes DCCnT molecules because they have larger dipole moments, better electron donating ability, smaller exciton binding energy, and reasonable planarity, V oc , and absorption strength in the visible region.…”

Section: Discussionmentioning

confidence: 60%

“…Many new organic solar cells are synthesized and tested these days to improve power conversion efficiency (PCE) . Compared with the traditional silicon‐based solar cell, these organic materials have excellent properties such as low weight, more flexible in fabricating large‐area devices, and low cost in producing . Although they own many advantages, studies have shown that they have a critical defect, that is, lower PCE than inorganic ones.…”

Section: Introductionmentioning

confidence: 99%

Designing new donor materials based on functionalized DCCnT with different electron‐donating groups: A density functional theory (DFT) and time dependent density functional theory (TDDFT)‐based study

Zheng

2019

Int J of Quantum Chemistry

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Finding a promising donor/acceptor material of organic solar cells is one of the most important ways to improve their power conversion efficiency. Extensive studies have focused on designing and synthesizing new and suitable materials. Small organic molecule materials, different from polymers, have many merits, such as easy synthesis and modification, less by‐products, and crystallinity. In the present work, we theoretically design a series of new donor materials based on 1‐(1,1‐dicyanomethylene)‐cyclohex‐2‐ene‐substituted oligothiophenes, that is, DCCnT (n = 1‐4) series. Furthermore, we model and predict photoelectric properties of functionalized DCCnT with different electron‐donating groups (─CH3/─CHCH2/─OCH3/─NH2/─OH). The calculated results, based on density functional theory and time‐dependent functional theory, show that DCCnT‐X (X = OH, NH2, and OCH3) series show odd‐even effect of dipole moments when n varies from 1 to 4, whereas DCCnT‐CH3 and DCCnT‐CHCH2 do not. Finally, we find that DCC3T‐X (X = OH, OCH3, and NH2) may be better candidates of donor materials because of their larger dipole moments, stronger electron donating ability, and smaller exciton binding energy with respect to prototype DCCnT molecules.

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“…To study the excitations in the chemosensors was applied the hole–electron theory 74 – 76 . In this theory the electron leaves the hole and goes to the electron in an excitation.…”

Section: Methodsmentioning

confidence: 99%

2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock

Islam

Shafiq

Mabood

et al. 2021

Sci Rep

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New-generation chemosensors desire small organic molecules that are easy to synthesise and cost-effective. As a new interdisciplinary area of research, the integration of these chemosensors into keypad locks or other advanced communication protocols is becoming increasingly popular. Our lab has developed new chemosensor probes that contain 2-nitro- (1–3) and 4-fluoro-cinnamaldehyde (4–6) and applied them to the anion recognition and sensing process. Probes 1–6 are colorimetric sensors for naked-eye detection of AcO−/CN−/F−, while probes 4–6 could differentiate between F− and AcO−/CN− anions in acetonitrile. Using the density functional theory (DFT), it was found that probes 1–6 acted as effective chemosensors. By using Probe 5 as a chemosensor, we explored colorimetric recognition of multiple anions in more detail. Probe 5 was tested in combination with a combinatorial approach to demonstrate pattern-generation capability and its ability to distinguish among chemical inputs based on concentration. After pattern discrimination using principal component analysis (PCA), we examined anion selectivity using DFT computation. In our study, probe 5 demonstrates excellent performance as a chemosensor and shows promise as a future molecular-level keypad lock system.

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A first principle study of benzimidazobenzophenanthrolin and tetraphenyldibenzoperiflanthene to design and construct novel organic solar cells

Cited by 27 publications

References 35 publications

Optical Simulation and Investigation of the Effect of Hysteresis on the Perovskite Solar Cells

Optical Simulation and Investigation of the Effect of Hysteresis on the Perovskite Solar Cells

Designing new donor materials based on functionalized DCCnT with different electron‐donating groups: A density functional theory (DFT) and time dependent density functional theory (TDDFT)‐based study

2-Nitro- and 4-fluorocinnamaldehyde based receptors as naked-eye chemosensors to potential molecular keypad lock

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