Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO2 model for dye-sensitized solar cell applications: A DFT/TD-DFT study

Paredes‐Gil, Katherine; Mendizábal, Fernando; Páez‐Hernández, Dayán; Arratia‐Pérez, Ramiro

doi:10.1016/j.commatsci.2016.09.042

Cited by 20 publications

(20 citation statements)

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“…Adsorption energy varied with different binding modes of anchoring group of dye and TiO 2 surface. In literature, three different types of binding such as monodentate, chelated and bridged bidentate 41 are prevailed and later one being the most stable 12 , 23 , 42 . Thus in the present study, the equilibrium interface geometry and adsorption energy of the dyes on anatase TiO 2 (101) surface were calculated based on the bridged bidentate bonding.…”

Section: Resultsmentioning

confidence: 99%

“…Though a substantial number of studies have been directed towards metal-based organic dyes, only a limited work 6 , 18 , 19 reported on non-metal organic dyes-sensitizers. Computational approaches focused on the semi-classical 20 and Density Functional Theory (DFT) approaches combined with Time-Dependent DFT (TD-DFT) 12 , 21 – 24 , have been used to explore the electron injection process at the interface of metal and non-metal based organic dyes. First principle approaches were carried out to study the characteristics of the designed THQ dyes before and after the adsorption on TiO 2 surface to compare qualitatively different aspects of the complex phenomena.…”

Section: Introductionmentioning

confidence: 99%

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Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

Roy

Kar

Leszczyński

2018

Sci Rep

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Seven ‘lead’ dye-sensitizers from Tetrahydroquinoline (THQ) family were proposed and designed based on the structural attributes via quantitative-structure property relationship (QSPR) modeling. They were screened rationally through different computational approaches to explore their potential applications as photosensitizers for dye-sensitized solar cells (DSSCs). Compelling photophysical properties such as electron injection driving force, electron injection time, and dye regeneration were studied for the isolated dyes under the DFT and TD-DFT frameworks. Index of spatial extent (S, D, and ∆q), the strength of charge transfer and separation along with the charge transfer process is explored. First principle approach including van der Waals density functional calculation of dye@TiO2 interface indicates that all of the designed dyes have optimal interfacial behavior. Bader charge analysis, partial density of state (PDOS), charge density and electrostatic potential difference calculation confirms that THQ7 and THQ9 are the most efficient dye-sensitizers. The other five designed dyes also possess the required properties to emerge as effective dye-sensitizers potentially better than those already utilized.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

Roy

Kar

Leszczyński

2018

Sci Rep

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“…A set of Zn‐porphyrins with N‐annulated perylene (WW3m‐WW8m), as electron donor substituent, covalently coordinated with a TiO 2 cluster model (Ti 16 O 34 H 4 ), as semiconductor, was studied through DFT and TD‐DFT frameworks . Optimized geometry of the ground state, atomic charges, and UV‐vis absorption spectra were obtained with the B3LYP‐D3 functional and the quasi‐relativistic pseudopotential of Andrae et al for the Zn (6s5p3d|8s7p6d) and Ti (6s5p3d|8s7p6d) atoms.…”

Section: Quantum Chemical Studies and Potential Applicationsmentioning

confidence: 99%

“…Surfaces of the molecular orbitals for WW5m@TiO 2 in bidentate mode. (Reproduced with permission from Elsevier …”

Section: Quantum Chemical Studies and Potential Applicationsmentioning

confidence: 99%

Quantum chemical studies of porphyrin‐ and expanded porphyrin‐based systems and their potential applications in nanoscience. Latin America research review

Cárdenas-Jirón

Borges-Martínez

Mera‐Adasme

et al. 2018

Int J of Quantum Chemistry

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Porphyrins and expanded porphyrins are fascinating molecular structures, and its wide applicability in different fields of the nanoscience has produced an extensive number of scientific publications. The purpose of this article is to review the research performed on porphyrins and expanded porphyrins in the Latin American region at a theoretical level of quantum chemistry using different methodologies available. The present review is organized considering the most important applications that these molecular systems have found. In this way, we classify the reported works in the following fields studied by the nanoscience: molecular electronics, dye‐sensitized solar cells, and photodynamic therapy. Because of its relevance, we also highlight other reports focused on the topological analysis of the electron density and aromaticity. Current investigation on these topics applied to porphyrin‐ and expanded porphyrin‐based systems and the future perspective in this field are presented.

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“…Thus, how to reduce the recombination rate of photo generated electron–hole pairs and extend light response range of TiO 2 to visible light area especially NIR range is of great practical significance . Based on previous research, photocatalytic performance of TiO 2 nanotubes is much higher than that of pristine TiO 2 nanoparticles accounting for their high surface area, which not only provides a straight channel for the electronic transmission but also offers more opportunities for further modification . After high pressure gaseous reduction, plenty of Ti 3+ ions will present in the surface of TiO 2 .…”

Section: Introductionmentioning

confidence: 99%

Au Nanoclusters Sensitized Black TiO₂₋_x Nanotubes for Enhanced Photodynamic Therapy Driven by Near‐Infrared Light

Yang

Gulzar

Yang

et al. 2017

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The low reactive oxygen species production capability and the shallow tissue penetration of excited light (UV) are still two barriers in photodynamic therapy (PDT). Here, Au cluster anchored black anatase TiO nanotubes (abbreviated as Au /B-TiO NTs) are synthesized by gaseous reduction of anatase TiO NTs and subsequent deposition of noble metal. The Au /B-TiO NTs with thickness of about 2 nm exhibit excellent PDT performance. The reduction process increased the density of Ti on the surface of TiO , which effectively depresses the recombination of electron and hole. Furthermore, after modification of Au nanoclusters, the PDT efficiency is further enhanced owing to the changed electrical distribution in the composite, which forms a shallow potential well on the metal-TiO interface to further hamper the recombination of electron and hole. Especially, the reduction of anatase TiO can expend the light response range (UV) of TiO to the visible and even near infrared (NIR) light region with high tissue penetration depth. When excited by NIR light, the nanoplatform shows markedly improved therapeutic efficacy attributed to the photocatalytic synergistic effect, and promotes separation or restrained recombination of electron and hole, which is verified by experimental results in vitro and in vivo.

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Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO2 model for dye-sensitized solar cell applications: A DFT/TD-DFT study

Cited by 20 publications

References 96 publications

Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

Quantum chemical studies of porphyrin‐ and expanded porphyrin‐based systems and their potential applications in nanoscience. Latin America research review

Au Nanoclusters Sensitized Black TiO₂₋_x Nanotubes for Enhanced Photodynamic Therapy Driven by Near‐Infrared Light

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Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO2 model for dye-sensitized solar cell applications: A DFT/TD-DFT study

Cited by 20 publications

References 96 publications

Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

Quantum chemical studies of porphyrin‐ and expanded porphyrin‐based systems and their potential applications in nanoscience. Latin America research review

Au Nanoclusters Sensitized Black TiO2−x Nanotubes for Enhanced Photodynamic Therapy Driven by Near‐Infrared Light

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Au Nanoclusters Sensitized Black TiO₂₋_x Nanotubes for Enhanced Photodynamic Therapy Driven by Near‐Infrared Light