The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study

Estrella, Liezel L.; Balanay, Mannix P.; Kim, Dong Hee

doi:10.1021/acs.jpca.6b03271

Cited by 74 publications

(56 citation statements)

References 79 publications

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“…λ intra has greater influence on electron transfer reaction when compared with λ inter ,. λ intra can be divided into electron/hole reorganization energy (λ e /λ h ) for different charge transport materials [62,63]. Table 4 lists the calculated λ h and λ e .…”

Section: Reorganization Energiesmentioning

confidence: 99%

Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

Zhao

et al. 2019

Applied Sciences

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The photovoltaic properties of two dyes (quercitin (Q) and rutin (R)) were experimentally investigated. The results showed that Q had excellent photoelectric properties with J s c of 5.480 mA·cm−2, V o c of 0.582 V, η of 2.151% larger than R with J s c of 1.826 mA·cm−2, V o c of 0.547 V, and η of 0.713%. For a better understanding of the photoelectric properties of two molecules and illustrating why the performances of Q is better than R from the micro-level, the UV-VIs spectrum, Fourier transforms infrared (FT-IR) spectrum, and cyclic voltage current characteristics were experimentally investigated. What is more, density functional theory (DFT) and time dependent density functional theory (TD-DFT) have been implemented in theoretical calculation. Based on the calculated results, frontier molecular orbitals (FMOs), charge differential density (CDD), infrared vibration, first hyperpolarizability, projected density orbital analysis (PDOS), electrostatic potential (ESP), and natural bond orbital (NBO) were analyzed. Hole/electron reorganization energies ( λ h / λ e ), light harvesting efficiency (LHE), fluorescent lifetime (τ), absorption peak, and the vertical dipole moment ( μ n o r m a l ) were calculated, and the shift of conduction band edge of a semiconductor (ΔECB) has been analyzed, which has a close relationship with J s c and V o c . The results demonstrated that, due to the higher LHE, τ, μ n o r m a l , and red-shifted absorption peak, Q has better photoelectric properties than R as a promising sensitizer.

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Section: Reorganization Energiesmentioning

confidence: 99%

Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

Zhao

et al. 2019

Applied Sciences

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“…As shown in Table S2 , the IP of the three molecules in the order: LS-385(6.67 eV) > LS-386 (6.64 eV) > LS-387 (6.23 eV), and the smallest LS-387 has the better injection capacity. The EA of the three dyes is as follows: LS-387 (1.80 eV) < LS-385 (1.93 eV) < LS-386 (1.99 eV), and the higher the EA, the higher the electronic acceptability becomes [ 44 ]; so LS-386 has a greater ability to inject electrons. Nevertheless, the IP of the three dyes in solvent goes down compared with vacuum, and LS-387 in solvent has the lower IP of 4.92 eV, which also indicates that LS-387 is more advantageous for extracting electrons.…”

Section: Resultsmentioning

confidence: 99%

Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells

et al. 2018

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This paper theoretically simulated (using DFT and TD-DFT in N,N-dimethylformamide (DMF) solvent) the photodynamic properties of three non-metallic dye molecules with D-π-A1-π-A2 structure. The total photoelectric conversion efficiency (PCE) could be evaluated by the following parameters: the geometric structures, the electronic structures, and the absorption spectra, the analyses of charge difference density (CDD) and natural bond orbitals (NBO), the analyses of ionization potential (IP) and electron affinity (EA) from electronic contribution capacity, the reorganization energies (λh, λe, and λtotal), and the chemical reaction parameter (h, ω, ω−, and ω+) for intramolecular charge transfer (ICT) processing, the excited lifetime (τ) and the vertical dipole moment (μnormol). The ∆Ginject, the ∆Gdyeregen, the light harvesting efficiencies (LHE) and the excited lifetime (τ) were used to explain experimental JSC. The experimental trend of VOC was explained by the calculation of ∆ECB and μnormol. Moreover, the 15 dyes were designed by adding the electron-donor groups (–OH, –NH2, and –OCH3) and the electron-acceptor groups (–CF3, –F, and –CN) to the LS-387 molecular skeleton, which improved electronic contribution, intramolecular charge transfer (ICT), and optoelectronic performance.

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“…Some critical parameters, such as η(%) and LHE, as well as other characteristics, were calculated. It was demonstrated that the investigated optical properties of new systems match with the requirement of an effective sensitizer [185].…”

Section: Figure 27mentioning

confidence: 92%

“…The effects of electron donor group on electronic and optical properties of arylamine-based dyes for DSSC were investigated in [185] (Fig. 28).…”

Section: Figure 27mentioning

confidence: 99%

Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review

et al. 2020

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Titanium dioxide (TiO2) is one of the most widely used nanomaterials in many emerging areas of material science, including solar energy harvesting and biomedical implanting. In this review, we present progress and recent achievements in the theory and computer simulations of the physicochemical properties of small TiO2 clusters, middle-size nanoparticles, as well as the liquid-solid interface. The historical overview and the development of empirical force fields for classical molecular dynamics (MD) of various TiO2 polymorphs, such as rutile, anatase, and brookite, are given. The adsorption behavior of solvent molecules, ions, small organic ligands, and biomacromolecules on TiO2 interfaces are examined with the aim of the understanding of driving forces and mechanisms, which govern binding and recognition between adsorbate and surfaces. The effects of crystal forms, crystallographic planes, surface defects, and solvent environments on the adsorption process are discussed. Structural details and dynamics of adsorption phenomena, occurring at liquid-solid interfaces, are overviewed starting from early empirical potential models up to recent reactive ReaxFF MD simulations, capable of capturing dissociative adsorption of water molecules. The performance of different theoretical methods, ranged from quantum mechanical (QM) calculations (ab initio and the density functional theory) up to classical force field and hybrid MM/QM simulations, is critically analyzed. In addition, the recent progress in computational chemistry of light-induced electronic processes, underlying the structure, dynamics, and functioning of molecular and hybrid materials is discussed with the focus on the solar energy applications in dye-sensitized solar cells (DSSC), which are currently under development. Besides, dye design principles, the role of anchoring moiety and dye aggregation in the DSSC performance are crucially analyzed. Finally, we outline the perspectives and challenges for further progress in research and promising directions in the development of accurate computational tools for modeling interactions between inorganic materials with not perfect structures and natural biomacromolecules at physiological conditions.

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The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study

Cited by 74 publications

References 79 publications

Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells

Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review

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