5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells
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Ibrahim Olasegun Abdulsalami
Abstract
The structural effects and electronic contributions of four anthocyanidins, cyanidin (Cy), delphinidin (Dp), malvidin (Mv) and pelargonidin (Pg), have been investigated to improve the efficiency of dye-sensitized solar cells (DSSCs), using density functional theory (DFT) calculate parameters such as frontier molecular orbitals (MOs), band gap energies, reactivity descriptors. MOs surfaces showed that titanium dioxide (TiO2) orbital was susceptible to nucleophilic attack. The highest occupied molecular orbital (HOMO) of terminal hydroxyl groups in dye was susceptible to nucleophilic attacks at different degrees. MOs of dye-semiconductor showed intramolecular charge transfer from dye to TiO2 upon photoexcitation of dye. Electronic properties of dyes showed maximum absorption transitions in this order Mv < Dp < Pg < Cy. Reactivity descriptors revealed relationship between light-harvesting-efficiency (LHE) and chemical hardness (η) for dye molecules in the order Cy < Pg < Dp < Mv. Cysensitized solar cell has the highest efficiency among anthocyanidins and this is in agreement with reported empirical report. Thorough understanding of the electronic factors that contribute to light absorption is necessary to select chromophores whose structural characteristics maximize the overall performance of the DSSCs.
Abstract
The structural effects and electronic contributions of four anthocyanidins, cyanidin (Cy), delphinidin (Dp), malvidin (Mv) and pelargonidin (Pg), have been investigated to improve the efficiency of dye-sensitized solar cells (DSSCs), using density functional theory (DFT) calculate parameters such as frontier molecular orbitals (MOs), band gap energies, reactivity descriptors. MOs surfaces showed that titanium dioxide (TiO2) orbital was susceptible to nucleophilic attack. The highest occupied molecular orbital (HOMO) of terminal hydroxyl groups in dye was susceptible to nucleophilic attacks at different degrees. MOs of dye-semiconductor showed intramolecular charge transfer from dye to TiO2 upon photoexcitation of dye. Electronic properties of dyes showed maximum absorption transitions in this order Mv < Dp < Pg < Cy. Reactivity descriptors revealed relationship between light-harvesting-efficiency (LHE) and chemical hardness (η) for dye molecules in the order Cy < Pg < Dp < Mv. Cysensitized solar cell has the highest efficiency among anthocyanidins and this is in agreement with reported empirical report. Thorough understanding of the electronic factors that contribute to light absorption is necessary to select chromophores whose structural characteristics maximize the overall performance of the DSSCs.
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) V
- Contents VII
- Corresponding authors XIII
- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations 1
- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering 15
- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study 33
- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study 61
- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells 83
- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 103
- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes 113
- 8 Review of research of nanocomposites based on graphene quantum dots 135
- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine 161
- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea 177
- 11 Computational studies of biologically active alkaloids of plant origin: an overview 187
- 12 Investigating the biological actions of some Schiff bases using density functional theory study 219
- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models 233
- Index 255
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) V
- Contents VII
- Corresponding authors XIII
- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations 1
- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering 15
- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study 33
- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study 61
- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells 83
- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 103
- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes 113
- 8 Review of research of nanocomposites based on graphene quantum dots 135
- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine 161
- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea 177
- 11 Computational studies of biologically active alkaloids of plant origin: an overview 187
- 12 Investigating the biological actions of some Schiff bases using density functional theory study 219
- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models 233
- Index 255
