Design, synthesis, and characterization of TPA-thiophene-based amide or imine functionalized molecule for potential optoelectronic devices
محورهای موضوعی : Journal of Theoretical and Applied PhysicsPrashant K Sarswat 1 , Amarchand Sathyapalan 2 , Yakun Zhu 3 , Michael L Free 4
1 - Department of Metallurgical Engineering, University of Utah
2 - Department of Metallurgical Engineering, University of Utah
3 - Department of Metallurgical Engineering, University of Utah
4 - Department of Metallurgical Engineering, University of Utah
کلید واژه: TPA, Amide, Imine, DFT, Optical properties, 33.20.Kf, 42.79, e, 71.15.Mb, 88.40.jr,
چکیده مقاله :
AbstractNew sets of molecules containing tri-phenyl-amine (TPA) core and thiophene unit with amide and imine functional groups are designed, synthesized, characterized, and compared. These are solution processable small molecules with high mobility. The newly designed molecules have better solubility due to the C=N (imine) and CONH2 (amide) moiety as compared to the established molecules with CH=CH (methine) for optoelectronic applications. They have an optimal energy band gap, which indicates their potential utility in a variety of optoelectronic applications. These molecules also show efficient intermolecular charge transfer mechanisms similar to conventional organic semiconducting molecules as evidenced by optical measurements. Density functional theory simulation results show that the localization of the frontier highest occupied molecular orbital is around the TPA core for molecules coupled with imine and amide, and is reasonably stable.
