Molecular engineering of the organometallic perovskites/HTMs in the PSCs: Photovoltaic behavior and energy conversion

Arkan, Foroogh; Izadyar, Mohammad

doi:10.1016/j.solmat.2018.02.021

Cited by 15 publications

(14 citation statements)

References 73 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The perovskites/HTMs interface is another critical interface that can be molecularly engineered to facilitate the hole transfer process at the HTM interface 241‐247 . Hydrophobic groups have been attached to 1‐donecyl mercaptan to help the hole extraction, 248 and many efforts have been made to target the perovskite/NiO x interface because of the exceptional performance of the NiO‐containing perovskite solar cells 249 .…”

Section: Molecular Engineer Interfacesmentioning

confidence: 99%

“…The perovskites/HTMs interface is another critical interface that can be molecularly engineered to facilitate the hole transfer process at the HTM interface. [241][242][243][244][245][246][247] Hydrophobic groups have been attached to 1-donecyl mercaptan to help the hole extraction, 248 and many efforts have been made to target the perovskite/NiO x interface because of the exceptional performance of the NiOcontaining perovskite solar cells. 249 The geometries of the molecules, especially the planarity and π-conjugation, are considered essential for the perovskite/HTL interface, 250 while including side chains such as the pyridine Lewis base is also tested.…”

Section: Molecular Engineer Perovskite/ Htl Interfacementioning

confidence: 99%

See 1 more Smart Citation

Molecular design for perovskite solar cells

Zhang

2022

Intl J of Energy Research

View full text Add to dashboard Cite

The molecular approach is an effective way to improve the optoelectronic performance and stability of perovskite solar cells. In this manuscript, we review the progress and design principles of the molecular compounds for perovskite solar cells. The molecular design strategies that consider the A-site cations, additive molecules, solvent molecules, and surface adsorbates are explained, followed by a discussion on the molecular design at different perovskite-related interfaces, including the perovskite/perovskite interface, the electron transporting layer/perovskite interface, and the hole transporting layer/perovskite interface. Subsequently, the molecular impacts on the charge transfer directions at the perovskite surface and the molecular engineering on the molecular-scale halide perovskites are elucidated. The machine learning methods are emphasized to globally optimize the molecular layers for the perovskite solar cells from the complicated multidimensional virtual design space. Last but not least, the molecular design protocols are summarized and the suggestions for the future research directions on the molecular design for the halide perovskite materials are provided. This manuscript highlights the effectiveness of the molecular design strategies to improve the optoelectronic performance and stabilities of the perovskite solar cells.

show abstract

Section: Molecular Engineer Interfacesmentioning

confidence: 99%

Section: Molecular Engineer Perovskite/ Htl Interfacementioning

confidence: 99%

Molecular design for perovskite solar cells

Zhang

2022

Intl J of Energy Research

View full text Add to dashboard Cite

show abstract

“…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. The rate constant of the electron injection in the dye/TiO 2 interface (k inj ) is calculated by Equation (12) [81]:…”

Section: Computational Detailsmentioning

confidence: 99%

k_{inj} = \frac{π^{0.5}}{normalћ {(λ k_{B} T)}^{0.5}} {|V_{RP}|}^{2} \exp ([], \frac{- {(Δ G_{inj} + λ)}^{2}}{4 normalλ k_{B} T})

where ℏ is the reduced Planck constant, and V RP is the coupling constant between the dye and TiO 2 surface determined by Equation () [82]:

∣ V_{RP} ∣ = \frac{E_{HOMO} - E_{CB, TiO 2}}{2}

…”

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

Self Cite

View full text Add to dashboard Cite

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.

show abstract

“…35 NBO analysis is essential for understanding the molecular orbital properties, donor−acceptor interaction energies and charge transfer processes, which affect the photovoltaic properties. 36 The exciton radius of the dyes and the rate of exciton formation/dissociation were evaluated through the mathematical and computational approaches. Moreover, the possible correlation of the physicochemical characters of the photosensitizers and the kinetic/dynamic properties were investigated.…”

Section: ■ Introductionmentioning

confidence: 99%

Anchoring Group and π-Spacer Effects on the Dynamics and Kinetics of the Photovoltaic Processes in the Quinoxaline-Based Organic Dye-Sensitized Solar Cells

2018

Self Cite

View full text Add to dashboard Cite

In this research, photovoltaic properties of the indoloquinoxaline-based dyes QX22–QX25 as the (D)2-A−π–A structure were investigated dynamically and kinetically. In these structures, two acceptors cyanoacrylic acid and 2-(1,1-dicyanomethylene)rhodanine, CCRD, and two π-spacers furan and thiophene have been used. Density functional theory (DFT), time-dependent DFT (TD-DFT), and natural bond orbital (NBO) were used to evaluate the electronic structures and excited state properties of these metal-free organic dyes. The analysis of the dynamics/kinetics of the photovoltaic parameters of the corresponding dye-sensitized solar cells (DSSCs) shows that each moiety of the D−π–A system has a more specific effect on one of the photovoltaic properties. On the basis of the obtained results, linear correlations of the incident photon to current conversion efficiency (IPCE) to the k inj/ΔG inj are stronger than that of light harvesting efficiency (LHE). Moreover, a red shift in the absorption spectra and a higher LHE in the DCRD-based dyes are observed. Although thiophene-based dyes showed an improved exciton dissociation rate, R d, QX22 and QX23 are the preferred candidates to be applied in solar cells due to their optimized quantum chemistry properties and maximum IPCE.

show abstract

Molecular engineering of the organometallic perovskites/HTMs in the PSCs: Photovoltaic behavior and energy conversion

Cited by 15 publications

References 73 publications

Molecular design for perovskite solar cells

Molecular design for perovskite solar cells

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

Anchoring Group and π-Spacer Effects on the Dynamics and Kinetics of the Photovoltaic Processes in the Quinoxaline-Based Organic Dye-Sensitized Solar Cells

Contact Info

Product

Resources

About