Computational modeling of the photovoltaic activities in EABX3 (EA = ethylammonium, B = Pb, Sn, Ge, X = Cl, Br, I) perovskite solar cells

Arkan, Foroogh; Izadyar, Mohammad

doi:10.1016/j.commatsci.2018.06.006

Cited by 15 publications

(12 citation statements)

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“…where E OX(dye) and E redox are the oxidation potential of the dye in the ground state and redox potential of the electrolyte, respectively. Moreover, another important parameter that can be obtained theoretically is the exciton binding energy (EBE), which is evaluated by Equation (11) [80]:…”

Section: Computational Detailsmentioning

confidence: 99%

“…The Gibbs energy of the dye regeneration can be expressed by Equation () [79]:

normalΔ G_{reg} = E_{OX ((), dye)} - E_{redox ((), electrolyte)}

where E OX(dye) and E redox are the oxidation potential of the dye in the ground state and redox potential of the electrolyte, respectively. Moreover, another important parameter that can be obtained theoretically is the exciton binding energy (EBE), which is evaluated by Equation () [80]:

EBE = E_{gap . elec} - E_{0 - 0}

where E 0–0 is the vertical excitation energy and E gap is the band gap energy of the dye. In addition to examining the parameters related to the dynamics of charge transfer in the solar cell, a kinetics study of the solar cell processes is important.…”

Section: Computational Detailsmentioning

confidence: 99%

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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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Section: Computational Detailsmentioning

confidence: 99%

“…The Gibbs energy of the dye regeneration can be expressed by Equation () [79]:

normalΔ G_{reg} = E_{OX ((), dye)} - E_{redox ((), electrolyte)}

EBE = E_{gap . elec} - E_{0 - 0}

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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“…There also exists research and development of devices with ethylammonium (EA) added to perovskites [22][23][24][25][26]. EA has a larger ionic radius (2.74 Å) than that of MA (2.17 Å), and the addition of EA can be expected to improve stability from the viewpoint of calculations [25,27] and tolerance factor [1]. In addition, there is a report that the thermal stability and crystallinity are higher than those of MA, and the addition of EA to the perovskites showed a surface coating with fewer defects and improves the stability of the device [23,28].…”

Section: Introductionmentioning

confidence: 99%

Photovoltaic Characteristics of CH3NH3PbI3 Perovskite Solar Cells Added with Ethylammonium Bromide and Formamidinium Iodide

et al. 2020

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Photovoltaic characteristics of solar cell devices in which ethylammonium (EA) and formamidinium (FA) were added to CH3NH3PbI3 perovskite photoactive layers were investigated. The thin films for the devices were deposited by an ordinary spin-coating technique in ambient air, and the X-ray diffraction analysis revealed changes of the lattice constants, crystallite sizes and crystal orientations. By adding FA and EA, surface defects of the perovskite layer decreased, and the photoelectric parameters were improved. In addition, the highly (100) crystal orientations and device stabilities were improved by the EA and FA addition.

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“…Studies on devices with ethylammonium (EA: CH 3 CH 2 NH 3 ) [34,35] or guanidinium (GA: C(NH 2 ) 3 ) [36,37] addition to perovskites have also been reported. EA and GA have larger ionic radii (2.74 and 2.78 Å) than MA, and the addition of EA or GA can be expected to improve the structural stability from the viewpoint of the tolerance factors [27] and structural calculations [38,39]. It was reported that the crystallinity and stabilities of the perovskite crystals with EA were higher than those of ordinary MAPbI 3 [40].…”

Section: Introductionmentioning

confidence: 99%

Polysilane-Inserted Methylammonium Lead Iodide Perovskite Solar Cells Doped with Formamidinium and Potassium

et al. 2020

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Polysilane-inserted CH3NH3PbI3 perovskite photovoltaic devices combined with potassium and formamidinium iodides were fabricated and characterized. Decaphenylcyclopentasilane layers were inserted at the perovskite/hole transport interface and annealed across a temperature range of 180–220 °C. These polysilane-coated cells prevented PbI2 formation, and the conversion efficiencies were improved over extended periods of time.

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Computational modeling of the photovoltaic activities in EABX3 (EA = ethylammonium, B = Pb, Sn, Ge, X = Cl, Br, I) perovskite solar cells

Cited by 15 publications

References 61 publications

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

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

Photovoltaic Characteristics of CH3NH3PbI3 Perovskite Solar Cells Added with Ethylammonium Bromide and Formamidinium Iodide

Polysilane-Inserted Methylammonium Lead Iodide Perovskite Solar Cells Doped with Formamidinium and Potassium

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Computational modeling of the photovoltaic activities in EABX3 (EA = ethylammonium, B = Pb, Sn, Ge, X = Cl, Br, I) perovskite solar cells

Cited by 15 publications

References 61 publications

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

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

Photovoltaic Characteristics of CH3NH3PbI3 Perovskite Solar Cells Added with Ethylammonium Bromide and Formamidinium Iodide

Polysilane-Inserted Methylammonium Lead Iodide Perovskite Solar Cells Doped with Formamidinium and Potassium

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About

Computational modeling of the photovoltaic activities in EABX3 (EA = ethylammonium, B = Pb, Sn, Ge, X = Cl, Br, I) perovskite solar cells