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Title
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Impact of various heterocyclic p-linkers and their substitution position on the opto-electronic attributes of the A–p–D–p–A type IECIO-4F molecule
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Sub-Title |
comparative analysis
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Subject |
substitution position on the opto-electronic attributes
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Sub-Subject |
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Author |
Sahar Javaid Akram,a N. M. A. Hadia, *b Javed Iqba
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Publish Year |
2022 |
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Supervisor |
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Diss#. |
10.1039/d2ra04097b |
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Chapters |
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Pages |
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Text Language |
English |
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Accession |
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Library Section |
Research Article |
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Abstract |
To investigate the consequence of different substitution positions of various π-linkers on the photovoltaic properties of an organic solar cell molecule, we have introduced two series of six three-donor molecules, by the substitution of some effective π-linkers on the A–π–D–π–A type reference molecule IECIO-4F (taken as IOR). In series “a” the thienyl or furyl bridge is directly linked between the donor and acceptor moieties, while in series “b” the phenyl ring of the same bridge is working as the direct point of attachment. The frontier molecular orbitals, density of states, transition density matrix, molecular electrostatic potential surfaces, exciton binding energy, excitation energy, wavelength of maximum absorption, open-circuit voltage, fill factor, and some other photovoltaic attributes of the proposed molecules were analyzed through density functional theory (DFT) and its time-dependent (TD) approach; the TD-DFT method. Though both series of newly derived molecules were a step
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