Tuning the Charge Transfer and Optoelectronic Properties of 4,6-Di(Thiophene-2-Yl)Pyrimidine Via Oligocenothiophene Substitution

A. Irfan; A.R. Chaudhry; A.G. Al-Sehemi; S. Muhammad; R. Jin; S. Tang

doi:10.24425/amm.2018.125086

journal article Dec 12, 2018

Tuning the Charge Transfer and Optoelectronic Properties of 4,6-Di(Thiophene-2-Yl)Pyrimidine Via Oligocenothiophene Substitution

A. Irfan A.R. Chaudhry A.G. Al-Sehemi S. Muhammad R. Jin S. Tang

Archives of Metallurgy and Materials pp. 1629-1636 · Polish Academy of Sciences Chancellery

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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.

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Published: Dec 12, 2018
Pages: 1629-1636

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Cite This Article

A. Irfan, A.R. Chaudhry, A.G. Al-Sehemi, et al. (2018). Tuning the Charge Transfer and Optoelectronic Properties of 4,6-Di(Thiophene-2-Yl)Pyrimidine Via Oligocenothiophene Substitution. Archives of Metallurgy and Materials, 1629-1636. https://doi.org/10.24425/amm.2018.125086

Tuning the Charge Transfer and Optoelectronic Properties of 4,6-Di(Thiophene-2-Yl)Pyrimidine Via Oligocenothiophene Substitution

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