Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach

Kirenga, Peter; Mkoma, Stelyus L.; Mlowe, Sixberth; Msambwa, Yohana; Kiruri, Lucy W.; Jacob, Fortunatus; Mgaya, James E.; Kinunda, Grace; Deogratias, Geradius

doi:10.1016/j.comptc.2022.113644

Cited by 15 publications

(4 citation statements)

References 66 publications

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“…and ω + ≈ (IP + 3EA) 2 16(IP − EA) (Chermette 1999, Parr et al 1999, Kirenga et al 2022. Table 3 presents the determined chemical descriptors for the analysed dyes.…”

Section: Global Chemical Reactivity Descriptorsmentioning

confidence: 99%

A Computational Study on the Impact of Anchoring Groups on the Optical and Electronic Properties of Triphenylamine-Based Dyes for Dye-Sensitized Solar Cell Applications

Deogratias,

Kinunda

2023

Tanz. J. Sci.

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Anchoring groups are crucial for enhancing the performance of dye-sensitized solar cells (DSSCs). For instance, cyanoacrylic acid serves as the primary anchoring group in DSSC due to its crucial elements required for effective electron transport. However, it suffers from degradation. To address this limitation, this study proposes alternative cyano-based anchoring groups for sensitizers. Density functional theory (DFT) and time-dependent DFT were used to investigate the optical and electronic properties of the dyes. The studied dyes (excluding the dye containing OH group) displayed three absorption bands within the visible and NIR regions. Low-energy peaks ranged from 498 to 576 nm, corresponding to excitation from ground state to first excited state. Moderate intensity bands appeared at 376 to 418 nm, with the highest energy bands falling within 351 to 384 nm. Ground state oxidation potential values for the dyes were lower than the redox potential of the iodide/triiodide pair. Similarly, excited state oxidation potential values were higher than or equal to the conduction band of TiO2, except for NO2 and CHO containing dyes. Ionization potential values ranged from 6.24 eV to 6.40 eV, while electron affinity values were within 1.21 eV to 2.74 eV. Chemical potential values ranged from 3.75 to 4.57 eV, and chemical hardness of the dyes fell between 1.83 to 2.54 eV. The proposed cyano-based anchoring groups show promising potential for enhancing DSSC performance.

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“…and ω + ≈ (IP + 3EA) 2 16(IP − EA) (Chermette 1999, Parr et al 1999, Kirenga et al 2022. Table 3 presents the determined chemical descriptors for the analysed dyes.…”

Section: Global Chemical Reactivity Descriptorsmentioning

confidence: 99%

A Computational Study on the Impact of Anchoring Groups on the Optical and Electronic Properties of Triphenylamine-Based Dyes for Dye-Sensitized Solar Cell Applications

Deogratias,

Kinunda

2023

Tanz. J. Sci.

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“…[18] Main group elements within rigidly planar polycyclic aromatic molecules have emerged as a promising strategy to construct organic materials with unique and desirable optoelectronic properties. [19] Fordesigning of better dyes, we have first screened out a series of π-spacer by taking an account the triphenylamine (TPA) as a donor and cyanoacrylic acid (CAA) as a acceptor. TPA donor group is a planer, and have very strong light-harvesting capabilities as well its unique electron hole transport characteristics and therefore we have considered as a model in designing of dye sensitize molecules.…”

Section: Introductionmentioning

confidence: 99%

“…Apart from these embed main‐group elements with varied chemical structures has proven to be a powerful tool to tailor the electronic and photo physical properties of π‐conjugated system [18] . Main group elements within rigidly planar polycyclic aromatic molecules have emerged as a promising strategy to construct organic materials with unique and desirable optoelectronic properties [19] …”

Section: Introductionmentioning

confidence: 99%

Designing of π‐Bridge for Metal Free Dye‐Sensitized Solar Cell and Optoelectronic Properties: An ab initio DFT Perspective

Kumar,

Singh

2024

ChemistrySelect

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We have designed a series of donor‐π‐acceptor (D‐π‐A) based metal‐free organic dyes to improve the power conversion efficiency of dye‐sensitized solar cells (DSSCs) and optoelectronic properties. Density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) simulations have been performed to calculate the electronic and optical properties. The reduction of band gap is observed from 2.33 eV to 1.60 eV when we have strategically figure out the suitable π‐bridge. The band gaps 1.53 eV were observed with strong donor group. The ground and excited state oxidation potential, normal dipole moment, light harvesting efficiency, maximum absorption wavelength and electron injection properties were calculated for the designed dyes. Upon the screening of the π‐bridge, we have substituted the reference triphenylamine (TPA) donor group with other best‐known donor. The cyanoacrylic acid group was chosen as the acceptor group for designed dye molecules.The simulated absorption spectra show a bathochromic shift from 435 nm to 817 nm that infers the effect of such variation of the π‐bridging group. The rational designing of high‐performance organic‐based dye sensitizer molecule embark on the scientific community towards the advancement of renewable energy technologies

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“…In our recent works, we have demonstrated that the optoelectronic properties of sensitizers containing heavier chalcogens (Se and Te) far surpass those of S-containing sensitizers [23][24][25]. Motivated by the observed high PCE (8.15%) for dithiophene-containing molecules and superior optoelectronic characteristics for heavier chalcogenides [15,[23][24][25], it is also of interest to explore a complete series of chalcogenides (O, S, Se, and Te) for the sensitizers presented in Fig. 1.…”

Section: Introductionmentioning

confidence: 99%

Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications

2023

Self Cite

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Comparatively, sensitizers featuring the chalcogen family are less heavily investigated despite their known electronic properties in metal-based materials. In this work, an array of optoelectronic properties is reported using quantum chemical methods. Red-shifted bands within the UV − vis absorption spectrum with absorption maxima > 500 nm in the order of increasing chalcogenides atomic size were observed.There is a monotonic down-shift in the LUMO and ESOP energy consistent with atomic orbital energies (p orbitals) which increases down the group O 2p, S 3p, Se 4p toTe 5p. The excited-state lifetime and free energies of charge injection follow the decreasing order of chalcogenides electronegativity. Adsorption energies of dyes on TiO 2 anatase (101) are in the range of − 0.08 to − 0.77 eV. Based on evaluated properties, selenium and tellurium-based materials hold promise for their futuristic device applications; therefore, this work motivates continued investigation of the chalcogenides sensitizers and their application.

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Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach

Cited by 15 publications

References 66 publications

A Computational Study on the Impact of Anchoring Groups on the Optical and Electronic Properties of Triphenylamine-Based Dyes for Dye-Sensitized Solar Cell Applications

A Computational Study on the Impact of Anchoring Groups on the Optical and Electronic Properties of Triphenylamine-Based Dyes for Dye-Sensitized Solar Cell Applications

Designing of π‐Bridge for Metal Free Dye‐Sensitized Solar Cell and Optoelectronic Properties: An ab initio DFT Perspective

Optical and electronic properties enhancement via chalcogenides: promising materials for DSSC applications

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