Exploring the Effect of Electron Withdrawing Groups on Optoelectronic Properties of Pyrazole Derivatives as Efficient Donor and Acceptor Materials for Photovoltaic Devices
-
Ahmad Irfan
,
Mehboobali Pannipara
Abstract
Multifunctional pyrazole derivative, i.e. 3-amino-1-(5-hydroxy-3-methyl-1H-pyrazol-4-yl)-1H-benzo[f]chromene-2-carbonitrile (PBCC) has been synthesized and characterized. To shed light on various properties of interests, the ground state geometry was optimized by adopting Density Functional Theory (PBE/TZ2P). The effect of different functionals on the absorption wavelengths was studied by using Time-Domain DFT (TDDFT), e.g. GGA functional PBE, hybrid functionals B3LYP and PBE0, rang separated functionals CAM-B3LYP, LCY-PBE and CAMY-B3LYP, Dispersion Corrections PBE-D3 and B3LYP-D3. Among all these functionals PBE and PBE-D3 were found to be good choices which reproduced the absorption spectra of the PBCC. With the aim to enhance the electro-optical, charge transfer and photovoltaic properties, five new derivatives were designed by di-substituting the –F, –Cl, –Br, –COOH and –CN at benzochromene moiety. The electron injection barrier, band gap alignment and related calculated photovoltaic parameters revealed that PBCC and its newly designed derivatives would be proficient to be used in photovoltaic devices. These compounds can be used as donor materials in dye-sensitized solar cells (DSSCs) with favorable type-II band alignment. Moreover, PBCC and most of its derivatives might also be good choice as efficient acceptors with poly(dithieno[3,2-b:2,3-d]pyrrole thiophene) (PDTPr-T) and donor materials with Phenyl-C61-butyric acid methyl ester (PC61BM) in organic solar cells.
Acknowledgements
The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through research groups program under grant number R.G.P.1/18/40.
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Articles in the same Issue
- Frontmatter
- 1-(2-Aminoethyl)-1-dodecyl-2-undecyl-4,5-dihydro-1H-imidazol-1-ium chloride, 1-(2-Aminoethyl)-1-dodecyl-2-tridecyl-4,5-dihydro-1H-imidazol-1-ium chloride as Corrosion Inhibitors for Carbon Steel in Oil Wells Formation Water
- Inhibition of Steel Corrosion in Sulfuric Acid Solution by 1,10-Phenanthroline, para-Aminobenzoate and their Corresponding Manganese Complex
- New Star Shape Tetra-Cationic Surfactant Synthesis and Evaluation as Corrosion Inhibitor for Carbon Steel in Different Acidic Media
- A Novel Approach for Modification of Biosorbent by Silane Functionalization and its Industrial Application for Single and Multi-Component Solute System
- Exploring the Effect of Electron Withdrawing Groups on Optoelectronic Properties of Pyrazole Derivatives as Efficient Donor and Acceptor Materials for Photovoltaic Devices
- 4-Acetamidophenol Binding Mechanism with DNA by UV-Vis and FTIR Techniques Based on Binding Energy, LUMO and HOMO Orbitals and Geometry of Molecule
- Growth, Vibrational, Optical, Mechanical and DFT Investigations of an Organic Nonlinear Optical Material – Phenylurea
Articles in the same Issue
- Frontmatter
- 1-(2-Aminoethyl)-1-dodecyl-2-undecyl-4,5-dihydro-1H-imidazol-1-ium chloride, 1-(2-Aminoethyl)-1-dodecyl-2-tridecyl-4,5-dihydro-1H-imidazol-1-ium chloride as Corrosion Inhibitors for Carbon Steel in Oil Wells Formation Water
- Inhibition of Steel Corrosion in Sulfuric Acid Solution by 1,10-Phenanthroline, para-Aminobenzoate and their Corresponding Manganese Complex
- New Star Shape Tetra-Cationic Surfactant Synthesis and Evaluation as Corrosion Inhibitor for Carbon Steel in Different Acidic Media
- A Novel Approach for Modification of Biosorbent by Silane Functionalization and its Industrial Application for Single and Multi-Component Solute System
- Exploring the Effect of Electron Withdrawing Groups on Optoelectronic Properties of Pyrazole Derivatives as Efficient Donor and Acceptor Materials for Photovoltaic Devices
- 4-Acetamidophenol Binding Mechanism with DNA by UV-Vis and FTIR Techniques Based on Binding Energy, LUMO and HOMO Orbitals and Geometry of Molecule
- Growth, Vibrational, Optical, Mechanical and DFT Investigations of an Organic Nonlinear Optical Material – Phenylurea
