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Computational Chemistry Lab Department of Chemistry, Visva-Bharati
Inorganic-Organic Hybrid Solar Cells
Building on our expertise in semiconductor nanoparticles or quantum dots (Group III-V, IV-VI, II-VI materials) science, we focus in designing the hybrid solar cells based on these nanoparticles. Hybrid solar cells comprising of inorganic nanoparticles and organic components such as graphene, carbon nanotube, fullerene, porphyrin and polymer attract extensive research interest for solar energy conversion. Using SCC-DFTB methodologies, we are interested to understand about photogenerated charge generation, separation, and electron-hole recombination dynamics at the inorganic/organic interface and finally photoconversion efficiency, which may provide valuable guidelines to the experimentalists in material design for solar cells.
Hybrid Solar Cells Based on CdX (X = Se, Te)QD and P3HT Polymer
Periodically-Ordered 1D and 2D CdTe QD Superstructures-Fullerene Composites
Representative Publications:
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R Sarkar, M Kar, M Habib, G Zhou, T Frauenheim, P Sarkar, S Pal, O Prezhdo, "Common Defects Accelerate Charge Separation and Reduce Recombination in CNT/Molecule Composites: Atomistic Quantum Dynamics," J. Am. Chem. Soc., 2021, 143, 6649–6656. (Link)
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M Kar, S Sarkar, P Sarkar, "Highly Efficient Inorganic-Organic Heterojunction Solar Cells Based on Polymer and CdX (X= Se, Te) Quantum Dots: An Insight from a Theoretical Study," J. Phys. Chem. C, 2020, 124, 11350–11357. (Link)
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M Kar, S Saha, R Sarkar, S Pal, P Sarkar, "Comparative Study on the Photovoltaic Properties of ZnX (X= S, Se, Te) QD/CNT Inorganic/Organic Hybrid Nanocomposites," J. Phys. Chem. C 2020, 124, 7652–7660. (Link)
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M Kar, R Sarkar, S Pal, P Sarkar, "Pathways for Improving the Photovoltaic Efficiency of Porphyrin and Phosphorene Antidot Lattice Nanocomposites: An Insight from a Theoretical Study," J. Phys. Chem. C 2019, 123, 5303–5311. (Link)
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M Kar, B Rajbanshi, R Sarkar, S Pal, P Sarkar, "Periodically-ordered one and two dimensional CdTe QD superstructures: a path forward in photovoltaics," Phys. Chem. Chem. Phys., 2019,21, 19391-19402. (Link)
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B Rajbanshi, P Sarkar, "Optimizing the photovoltaic properties of CdTe quantum dot–porphyrin nanocomposites: a theoretical study," J. Phys. Chem. C 2016, 120, 32, 17878–17886. (Link)
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S Sarkar, S Saha, S Pal, P Sarkar, "Electronic Structure of Thiol-Capped CdTe Quantum Dots and CdTeQD–Carbon Nanotube Nanocomposites." J. Phys. Chem. C 2012, 116, 21601–21608. (Link)
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Md Habib, M Kar, S Pal, P Sarkar, "Role of Chalcogens in the Exciton Relaxation Dynamics of Chalcogenol-Functionalized CdSe QD: A Time-Domain Atomistic Simulation," Chem. Mater. 2019, 31, 4042–4050. (Link)
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B Rajbanshi, S Sarkar, P Sarkar, "Band gap engineering of graphene-CdTe quantum dot hybrid nanostructures," J. Mater. Chem. C, 2014,2, 8967-8975. (Link)
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S Saha, S Sarkar, S Pal, P Sarkar, "Tuning the energy levels of ZnO/ZnS core/shell nanowires to design an efficient nanowire-based dye-sensitized solar cell," J. Phys. Chem. C 2013, 117, 31, 15890–15900. (Link)
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S Saha, P Sarkar, "Understanding the interaction of DNA–RNA nucleobases with different ZnO nanomaterials," Phys. Chem. Chem. Phys., 2014,16, 15355-15366. (Link)
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S Sarkar, S Pal, P Sarkar, "Electronic structure and band gap engineering of CdTe semiconductor nanowires," J. Mater. Chem., 2012,22, 10716-10724. (Link)
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M Kar, R Sarkar, S Pal, P Sarkar, "Edge-Modified Phosphorene Antidot Nanoflakes and Their van der Waals Heterojunctions for Solar Cell Applications," J. Phys. Chem. C 2019, 123, 20748–20756. (Link)
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