Controlling the Charge Transfer and Recombination Dynamics in Hollow ZnO QD Based Dye Sensitized Solar Cell: An Insight from Ab Initio Simulation

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Controlling the Charge Transfer and Recombination Dynamics in Hollow ZnO QD Based Dye Sensitized Solar Cell: An Insight from Ab Initio Simulation

Chemical Physics Letters. 2018. Vol. 709. P. 21–25.

Habib M., Ghosh N. N., Sarkar R., Pramanik A., Sarkar P., Pal S.

First principle calculations are performed to study the charge transfer and recombination dynamics at the interface of dye-(ZnO)n hollow quantum dot (QD). It has been revealed that the extent of dye-ZnO interaction depends on the size of the QD which severely affects the driving force for charge transfer and recombination. The deep level conduction band of a particular sized-QD, (ZnO)36 effectively couples with the donor orbital of dye resulting faster charge injection and slower recombination which demonstrates that the size of the QD is pivotal for determining the performance of such devices

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Ultrafast, Asymmetric Charge Transfer and Slow Charge Recombination in Porphyrin/CNT Composites Demonstrated by Time-Domain Atomistic Simulation

Sarkar R., Habib M., Pal S. et al., Nanoscale 2018 Vol. 10 No. 26 P. 12683–12694

The versatile photochemical properties of porphyrin molecules make them excellent candidates for solar energy applications. Carbon nanotubes (CNTs) exhibit superior charge conductivity and have been combined with porphyrins to achieve efficient and ultrafast charge separation. Experiments show that the charge separated state lives less than 10 ps, which is too short for applications. Using real-time ...

Added: November 19, 2025

Computational Design of Some TTF-Substituted Acene-Based Dyes for Solar Cell Application Using Hollow ZnO Quantum Dot as Acceptor

Habib M., Saha S., Sarkar R. et al., Computational and Theoretical Chemistry 2018 Vol. 1136 P. 10–17

Using first principle methodologies we present here the judicious design of TTF-substituted acene based dyes for solar cell application while hollow ZnO quantum dots could be used as electron sink materials. By calculating the frontier energy level alignment, charge density distribution and optical absorption properties, we way out a route by which the tetrathiafulvalene (TTF) derivatives of ...

Added: November 19, 2025

Tuning Charge Transfer and Recombination in exTTF/CNT Nanohybrids by Choice of Chalcogen: A Time-Domain Density Functional Analysis

Sarkar R., Habib M., Pal S. et al., Journal of Applied Physics 2021 Vol. 129 No. 2 P. 025501

Supramolecular nanohybrids composed of carbon nanotubes (CNTs) and organic molecules are appealing candidates for many applications. We investigate charge separation and recombination dynamics in extended tetrathiafulvalene (exTTF), a well-known sulfur (S)-rich electron donor, immobilized on a CNT surface, and study the role of the chalcogen atom by comparing with the selenium (Se)-rich tetraselenafulvalene (exTSeF) analog. ...

Added: November 19, 2025

Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics

Sarkar R., Kar M., Habib M. et al., Journal of the american chemical society 2021 Vol. 143 No. 17 P. 6649–6656

Carbon nanotubes (CNTs) are appealing candidates for solar and optoelectronic applications. Traditionally used as electron sinks, CNTs can also perform as electron donors, as exemplified by coupling with perylenediimide (PDI). To achieve high efficiencies, electron transfer (ET) should be fast, while subsequent charge recombination should be slow. Typically, defects are considered detrimental to material performance ...

Added: November 19, 2025

Mixed Metals Slow Down Nonradiative Recombination in Saddle-Shaped Porphyrin Nanorings: A Time-Domain Atomistic Simulation

Sarkar R., Habib M., Kovalenko S. M. et al., Journal of Physical Chemistry C 2021 Vol. 125 No. 30 P. 16620–16628

Saddle-shaped zinc porphyrin nanorings are utilized as light-harvesting materials. To achieve high performance, both fast charge transfer and slow charge recombination are required. Fast transfer favors efficient separation of exciton into free carriers, enhancing photocurrent. Slow recombination reduces charge and energy losses. We simulated both processes using time-dependent self-consistent-charge density functional tight binding theory combined ...

Added: November 19, 2025

Symmetrical Linkage in Porphyrin Nanoring Suppressed the Electron-Hole Recombination Demonstrated by Nonadiabatic Molecular Dynamics

Sarkar R., Habib M., Pal S., The Journal of Physical Chemistry Letters 2022 Vol. 13 No. 31 P. 7213–7219

Macromolecular porphyrin nanorings are receiving significant attention because of their excellent optoelectronic properties. However, their efficiencies as potential solar materials are significantly affected by nonradiative charge recombination. To understand the recombination mechanism by alternating structural parameters and using tight-binding nonadiabatic molecular dynamics, we demonstrate that charge recombination depends strongly on the mode of the linker ...

Added: November 19, 2025

Measuring the Ultrafast Spectral Diffusion and Vibronic Coupling Dynamics in CdSe Colloidal Quantum Wells using Two-Dimensional Electronic Spectroscopy

Nguyen H. L., Do T. N., Durmusoglu E. G. et al., ACS Nano 2023 Vol. 17 No. 3 P. 2411–2420

We measure the ultrafast spectral diffusion, vibronic dynamics, and energy relaxation of a CdSe colloidal quantum wells (CQWs) system at room temperature using two-dimensional electronic spectroscopy (2DES). The energy relaxation of light-hole (LH) excitons and hot carriers to heavy-hole (HH) excitons is resolved with a time scale of ∼210 fs. We observe the equilibration dynamics ...

Added: November 19, 2025

Prolonged Exciton Lifetime Is Achieved in Porphyrin Nanoring by Template Engineering: A Nonadiabatic Tight Binding Approach

Mondal S., Habib M., Sarkar R. et al., The Journal of Physical Chemistry Letters 2024 Vol. 15 No. 17 P. 4737–4744

Porphyrin nanoring has been attracting immense attention due to its light harvesting capacity and potential applications in optical, catalysis, sensor, and electronic devices. We demonstrate by nonadiabatic quantum dynamics simulations that the photovoltaic efficiency can be enhanced by template engineering. Altering the hexadentate template (T6) with two tridentate templates (2T3) within the porphyrin ring (P6) ...

Added: November 18, 2025

Quantum Dynamics of Charge Carriers in Fullerenes Encapsulated by Covalent Organic Polyhedra: Choice of Fullerene Matters

Mondal S., Chowdhury U., Habib M. et al., Journal of the american chemical society 2025 Vol. 147 No. 10 P. 8145–8155

Charge separation is at the heart of solar energy applications, and efficient materials require fast photoinduced electron transfer (ET) and slow charge recombination (CR). Using time-dependent self-consistent charge density functional tight-binding theory combined with nonadiabatic (NA) molecular dynamics, we report a detailed analysis of ET and CR in hybrids composed of photoactive covalent organic polyhedra ...

Added: November 18, 2025

Hard–Soft Acid–Base Theory Explains Photoexcited Carrier Dynamics in Porphyrin/CNT Nanohybrids: Time-Domain Atomistic Analysis

Chowdhury U., Mondal S., Dey S. et al., Journal of the american chemical society 2025 Vol. 147 No. 24 P. 20748–20758

We employ the fundamental chemical concepts of hard–soft acid–base to formulate general principles governing excited-state dynamics in zinc porphyrin (ZnP)/carbon nanotube (CNT) hybrids for energy photoconversion. Atomistic quantum dynamics simulations demonstrate that electron-withdrawing and donating substituents at the ZnP β-pyrrolic position strongly influence the dynamics. ZnP photoexcitation produces subpicosecond electron transfer (ET) from ZnP to ...

Added: November 18, 2025