Quantum mechanical investigation of the potential of oligothiophenes and oligoselenophenes as active materials in organic photovoltaic cells

dc.contributor	Graduate Program in Chemistry.
dc.contributor.advisor	Aviyente, Viktorya.
dc.contributor.author	Erbay, Tuğçe Gülşen.
dc.date.accessioned	2023-03-16T11:00:25Z
dc.date.available	2023-03-16T11:00:25Z
dc.date.issued	2014.
dc.identifier.other	CHEM 2014 E73
dc.identifier.uri	http://digitalarchive.boun.edu.tr/handle/123456789/14304
dc.description.abstract	The geometrical, optical and electronic properties of dicyanovinyl substituted oligothiophenes and oligoselenophenes are studied by using Density Functional Theory. The geometry of the oligomers are best predicted using B3LYP, and the absorption properties are calculated using Time-Dependent Density Functional Theory (TD-DFT) methods using M06-2X and ωB97XD functionals. It is found that M06-2X and ωB97XD perform best for predicting absorption properties. The electronic properties are investigated by calculating transfer integrals. The conclusion drawn is that oligoselenophenes are more efficient in charge transfer compared to the oligothiophenes.
dc.format.extent	30 cm.
dc.publisher	Thesis (M.S.) - Bogazici University. Institute for Graduate Studies in Science and Engineering, 2014.
dc.subject.lcsh	Density functionals.
dc.subject.lcsh	Oligomers.
dc.title	Quantum mechanical investigation of the potential of oligothiophenes and oligoselenophenes as active materials in organic photovoltaic cells
dc.format.pages	xiii, 59 leaves ;