Journal
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
Volume 231, Issue 6, Pages 1127-1139Publisher
WALTER DE GRUYTER GMBH
DOI: 10.1515/zpch-2016-0790
Keywords
DFT; donor materials; hole transport; organic solar cells
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Funding
- University of Agriculture Faisalabad (UAF)
- COMSATS Institute of Information Technology (CIIT) Abbottabad
- Higher Education Commission (HEC) of Pakistan [1899, 2469, 2981]
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Geometrical parameters, electronic structures and photophysical properties of three new triphenylamine (TPA) and diphenylamine (DPA) based electron donor materials M1-M3 (for organic solar cells) have been investigated through density functional theory (DFT) methods at the B3LYP/6-31G(d) level of the theory. TPA and DPA are used as donor moieties due to their electron donating ability while benzothiazole, cyanide and cyanomethylacetate (CMA) moieties have been taken as acceptor moieties. The time dependent-DFT (TD-DFT) method has been employed [TD-B3LYP/6-31G (d)] for the computation of excited state properties in the gas phase and in solvent (chloroform). The polarization continuum model is applied for calculations in the solvent phase. The designed molecules exhibited broad absorption in the visible and near infra-red region of spectrum with respect to a reference molecule R of a similar class of compounds. Based on reorganization energies calculations, these materials could act as excellent hole transport materials.
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