@ARTICLE{Irfan_A._Tuning_2018, author={Irfan, A. and Chaudhry, A.R. and Al-Sehemi, A.G. and Muhammad, S. and Jin, R. and Tang, S.}, volume={vol. 63}, number={No 4}, journal={Archives of Metallurgy and Materials}, pages={1629-1636}, howpublished={online}, year={2018}, publisher={Institute of Metallurgy and Materials Science of Polish Academy of Sciences}, publisher={Committee of Materials Engineering and Metallurgy of Polish Academy of Sciences}, abstract={Five new derivatives of 4,6-di(thiophen-2-yl)pyrimidine (DTP) were designed by structural modification with the aim to tune the electro-optical and charge transfer properties. The effect of oligocene and oligocenothiophene incorporation/substitution was investigated on various properties of interests. The smaller hole reorganization energy revealed that compounds 1-5 might be good hole transfer contenders. The smaller hole reorganization energy of newly designed five DTP derivatives than the pentacene showed that prior compounds might be good/comparable hole transfer materials than/to that of pentacene. The computed electron reorganization energy of DTP derivatives 1-5 are 124, 185, 93, 95 and 189 meV smaller than the meridional-tris (8-hydroxyquinoline) aluminum (mer-Alq3) illuminating that electron mobility of these derivatives might be better/comparable than/to referenced compound.}, type={Artykuły / Articles}, title={Tuning the Charge Transfer and Optoelectronic Properties of 4,6-Di(Thiophene-2-Yl)Pyrimidine Via Oligocenothiophene Substitution}, URL={http://journals.pan.pl/Content/109127/PDF-MASTER/pan_doi_blank.pdf}, doi={10.24425/amm.2018.125086}, keywords={Organic semiconductors, Oligocene, Density functional theory, Optoelectronic properties, Charge transfer properties}, }