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Regulating the Optoelectronic Properties of Nickel Dithiolene by the Substituents: A Theoretical Study.

ABSTRACT: Dithiolene-based complexes show great potential to be applied as materials for organic optoelectronic devices. In this study, we theoretically designed a series of complexes based on nickel dithiolene and its substituted derivatives, the optoelectronic properties of which were comparatively studied by density functional theory (DFT)/time-dependent density functional theory (TD-DFT). The results show that the charge injection property of nickel dithiolene complexes can be significantly improved with introduction of electron-withdrawing groups. The charge transportation property of nickel dithiolene depends on the conjugation degree of the system. The energy gaps between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) are determined by the substituents, which makes the maximum absorption wavelength red-shift from the visible to the near-infrared (NIR) region. The electron density difference graph shows that the electron transition from the ground state to the first excited state is assigned to ?-?* transition mainly from HOMO to LUMO. The regularity of substituent effect revealed by us in this study will shed light on the application of nickel dithiolenes as potential optoelectronic materials.

SUBMITTER: Sun L

PROVIDER: S-EPMC6265744 | biostudies-literature | 2018 Nov

REPOSITORIES: biostudies-literature

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Regulating the Optoelectronic Properties of Nickel Dithiolene by the Substituents: A Theoretical Study.

Sun Lili L Shu Siwei S Zhou Yi Y Hou Sen S Liu Yan Y Ke Zhuofeng Z

Materials (Basel, Switzerland) 20181106 11

Dithiolene-based complexes show great potential to be applied as materials for organic optoelectronic devices. In this study, we theoretically designed a series of complexes based on nickel dithiolene and its substituted derivatives, the optoelectronic properties of which were comparatively studied by density functional theory (DFT)/time-dependent density functional theory (TD-DFT). The results show that the charge injection property of nickel dithiolene complexes can be significantly improved w ...[more]

PMID: 30404162

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Project description:Here, we have designed a series of dyes following the donor-π-acceptor (D-π-A) architecture by incorporating tetrathiafulvalene (TTF) as the donor unit and phthalazine (PTZ), diketopyrrolopyrrole (DPP) and quinoxaline (QNX) as the acceptor units, along with the thiophene unit as a π-bridge. The designed dyes have been designated as TTF-PTZ, TTF-DPP and TTF-QNX respectively. We have used cyanoacrylic acid as the anchoring group for the dyes TTF-PTZ and TTF-DPP, while for the third dye, TTF-QNX, we used a carboxylic group. The structural, electronic and photochemical properties of the designed dyes are investigated under the regime of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. In this regard, the dihedral angle, energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), energy difference between the HOMO and LUMO (Δ H-L values), partial density of states (PDOS), ground state oxidation potential (GSOP), excited state oxidation potential (ESOP), ionization potential (IP), electron affinity (EA), molecular electrostatic potential surface (MEPS) analysis, reorganization energy (λ), electronic coupling matrix element (V), charge transfer rate (k CT), hopping mobility (μ hop), absorption spectra, exciton binding energy (EBE) and electron density difference (EDD) of the designed dyes are calculated. This study reveals that the dyes TTF-DPP-4 and TTF-DPP-6' exhibit the lowest Δ H-L values. The study also reveals that the attachment of the -NH2 group at the donor unit and the -NO2 and -CF3 groups at the acceptor units lower the Δ H-L values of all of the designed dyes. We have also observed that the GSOP of all the designed dyes lie below the redox potential of the I-/I3 - electrolyte couple. However, the ESOP of the TTF-PTZ and TTF-QNX groups of dyes, along with the most of the dyes belonging to the TTF-DPP group, lie above the conduction band of the TiO2 semiconducting surface. Moreover, the total reorganization energy (λ tot) values are low for the TTF-DPP and TTF-QNX groups of dyes, which confirm the better electron-hole separation efficiency in these groups of dyes. Furthermore, the absorption properties of the designed dyes indicate that the TTF-DPP groups of dyes possess the maximum absorption wavelength (λ max) values and attachment of the -CH3 group at the donor part increases the electron density of the dyes, which in turn results into the maximum red-shift. Therefore, the study reveals that the designed dyes are likely to exhibit facile charge transport. Moreover, the electronic properties of the dye-TiO2 clusters strengthen the performance of the dyes compared to those of the isolated dyes. Hence, our study provides good recommendations for the further design of dyes to enhance the performance of dye-sensitized solar cells (DSSCs).

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Regulating the Optoelectronic Properties of Nickel Dithiolene by the Substituents: A Theoretical Study.

Publications

Regulating the Optoelectronic Properties of Nickel Dithiolene by the Substituents: A Theoretical Study.

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