Metallophthalocyanine and Metallophthalocyanine–fullerene complexes as potential dye sensitizers for solar cells DFT and TD-DFT calculations

Shalabi, A.S.; Aal, S. Abdel; Assem, M.M.; Soliman, Kamal A.

doi:10.1016/j.orgel.2012.06.028

Cited by 15 publications

(5 citation statements)

References 33 publications

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“…The Pc molecule exhibits two absorption peaks, known as the Soret band and Q band, at wavelengths of 340 nm and 608 nm, respectively. These findings align with previous studies [22][23][24]. On the other hand, the MnPc molecule demonstrates a broad absorption peak at 604 nm.…”

Section: Resultssupporting

confidence: 92%

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DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH3, PH3, and AsH3 Molecules

Badran,

Eid,

Al-Nadary

et al. 2024

Molecules

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This study employs density functional theory (DFT) calculations at the B3LYP/6-311+g(d,p) level to investigate the interaction of XH3 gases (X = N, P, As) with the Mn-phthalocyanine molecule (MnPc). Grimme’s D3 dispersion correction is applied to consider long-range interactions. The adsorption behavior is explored under the influence of an external static electric field (EF) ranging from −0.514 to 0.514 V/Å. Chemical adsorption of XH3 molecules onto the MnPc molecule is confirmed. The adsorption results in a significant decrease in the energy gap (Eg) of MnPc, indicating the potential alteration of its optical properties. Quantum theory of atoms in molecules (QTAIM) analysis reveals partially covalent bonds between XH3 and MnPc, and the charge density differenc (Δρ) calculations suggest a charge donation-back donation mechanism. The UV-vis spectrum of MnPc experiences a blue shift upon XH3 adsorption, highlighting MnPc’s potential as a naked-eye sensor for XH3 molecules. Thermodynamic calculations indicate exothermic interactions, with NH3/MnPc being the most stable complex. The stability of NH3/MnPc decreases with increasing temperature. The direction and magnitude of the applied electric field (EF) play a crucial role in determining the adsorption energy (Eads) for XH3/MnPc complexes. The Eg values decrease with an increasing negative EF, which suggests that the electrical conductivity (σ) and the electrical sensitivity (ΔEg) of the XH3/MnPc complexes are influenced by the magnitude and direction of the applied EF. Overall, this study provides valuable insights into the suggested promising prospects for the utilization of MnPc in sensing applications of XH3 gases.

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Section: Resultssupporting

confidence: 92%

“…It is evident that the presence of the Mn atom causes the HOMO to shift upwards by 0.507 eV, while the LUMO is shifted downwards by 0.225 eV. Consequently, the E g value of the Pc molecule decreases from 2.120 eV to 1.388 eV in the MnPc molecule, which is consistent with previous research [21,22]. Table 1.…”

Section: Resultssupporting

confidence: 90%

DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH3, PH3, and AsH3 Molecules

Badran,

Eid,

Al-Nadary

et al. 2024

Molecules

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“…However, even in this case, the information afforded is often unable to provide a necessary insight into the mechanism of interaction of organic functionalizing species with a carbon nanomaterial. This fact makes one appeal to theoretical tools, in particular to DFT calculations, to fill the above gap, as exemplified in a number of works on Pc hybrids with fullerenes [2][3][4][5][6][7][8][9][10] and graphene [11][12][13][14][15][16][17]. As regards related CNT-based systems, the reports in which theoretical modeling are explored to assist experimental characterization turn to be very scarce [19,20,22].…”

Section: Introductionmentioning

confidence: 99%

Noncovalent interactions of free-base phthalocyanine with elongated fullerenes as carbon nanotube models

Chávez-Colorado

Basiuk

2017

Struct Chem

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Noncovalent interactions of free-base phthalocyanine (H 2 Pc) with closed-cap armchair (5,5) and zigzag (10,0) single-walled carbon nanotubes (ANT and ZNT, respectively), as well as, for comparison, with C 60 and C 80 (I h ) fullerenes, whose hemispheres were used to close the ends of nanotube models, were studied theoretically by using one pure dispersion-corrected GGA functional (PBE with a longrange dispersion correction by Grimme, or PBE+D) and two hybrid meta exchange-correlation functionals (M05-2X and M06-2X). Strong complexation was observed in all four systems studied. The general trend found is that the interaction strength increases with the size (number of C atoms) of carbon nanocluster, that is, in the order of ZNT > ANT > C 80 > C 60 . Depending on the DFT functional employed, the interaction strength decreased in the order of PBE+D > M06-2X > M05-2X. A common feature for the geometry of all four complexes considered, reproduced in all the calculations, is that H 2 Pc macrocycle undergoes strong distortion, which allows for increasing its contact surface with the nanotube sidewall or spherical fullerene, and therefore makes π-π interactions more efficient.

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“…2 Diferentes estudios muestran que los componentes electroaceptores con mejores propiedades semiconductoras son los derivados de fullereno, por ser excelentes captadores de electrones, amigables con el ambiente e incrementar la estabilidad de la capa fotoactiva, por tanto, mejoran las propiedades fotovoltaicas de las OSCs del tipo BHJ. 2,[13][14][15][16][17][18][19][20] Siendo el éster metílico del ácido [6,6]-fenil-C61-butírico (PC 61 BM) uno de los más promisorios.…”

Section: Introductionunclassified

Theoretical Characterization and Design of Efficient Photoactive Materials Based on Naphthopyrrole and Naphthothiophene Derivatives Aimed Towards Organic Solar Cells

Cuadro¹,

Robles²

2016

Química Nova

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. In this research we have designed electron donors D-π-A type containing two different π fragments to obtain naphthopyrrole (D-NPR-A) and naphthotiophene (D-NTP-A) derivatives, proposed for the use in organic bulk hetero-junction (BHJ) solar cells (OSCs). These derivatives were characterized by DFT and TD-DFT calculations. For all the electron donors the anchorage fragment was 2-methylenemalononitrile, while the chromophore fragment was spanned between diphenylamine, triphenylamine, thiophene. Properties affecting open-circuit photovoltage (V OC ) and short-circuit photocurrent (J SC ) from D-π-A type derivatives, such as geometric structure, frontier-molecular orbital energies, exciton driving force energy, natural bond orbital analysis, absorption spectra and light harvesting efficiency. Energy from HOMO and LUMO orbitals was discussed. Theoretical calculations from TD-DFT within Coulumb attenuation method CAM-B3LYP were able to predict excited state properties. The electron donors D-π-A type exhibit photoelectric conversion efficiency above 10%, being the naphthopyrrole derivatives (D-NPR-A) along with the [6,6]-phenyl-C61-butyric acid methyl ester (PC 61 BM) the complexes with higher photoelectric properties, these complexes are proposed as photoactive materials in the construction of organic bulk hetero-junction solar cells.Keywords: organic solar cell; D-NPR-A derivatives; D-NTP-A derivatives; DFT methods; photoelectric conversion efficiency. INTRODUCCIÓNCon la creciente demanda mundial de energía combinada con el agotamiento de los recursos derivados del petróleo y los riesgos de calentamiento global se ilustra la necesidad urgente de una transición hacia fuentes alternativas de energía renovable.1 Siendo las celdas solares orgánicas (OSCs) libres de metales una potencial alternativa "verde" para la generación de energía eléctrica, ya que estas son comercialmente atractivas por su bajo costo de fabricación, semitransparentes, bajo peso, flexibilidad física, fácil integración, producción continua utilizando herramientas de impresión y su desempeño relativamente bueno en presencia de luz solar difusa, además este tipo de celdas son sostenibles y amigables con el ambiente. [1][2][3][4][5] Recientemente, las celdas solares orgánicas (OSC) han surgido como una nueva tecnología emergente para competir con las celdas solares tradicionales basadas en Silicio.2,6,7 Para llevar esta tecnología a una gran escala y hacerla comercialmente viable es necesario alcanzar una eficiencia de conversión fotoeléctrica (PCE) superior al 10% y garantizar un tiempo de vida útil de 10 años (mayor estabilidad fotoquímica). 8-11La capa fotoactiva de las OSCs se constituye por dos componentes, uno electrodonador (D) y otro electroaceptor (A), ensamblados generalmente en una estructura bi-capa (tipo wafer) o en forma de mezcla, conocida como heterounión de volumen (BHJ).1,12,13 Las OSCs del tipo BHJ han incrementado en un factor de 10 la PCE respecto a los dispositivos convencionales en forma de bi-capa. 2Diferentes estudios muestran...

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Metallophthalocyanine and Metallophthalocyanine–fullerene complexes as potential dye sensitizers for solar cells DFT and TD-DFT calculations

Cited by 15 publications

References 33 publications

DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH3, PH3, and AsH3 Molecules

DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH3, PH3, and AsH3 Molecules

Noncovalent interactions of free-base phthalocyanine with elongated fullerenes as carbon nanotube models

Theoretical Characterization and Design of Efficient Photoactive Materials Based on Naphthopyrrole and Naphthothiophene Derivatives Aimed Towards Organic Solar Cells

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