Density functional theory study of the optical and electronic properties of oligomers based on phenyl-ethynyl units linked to triazole, thiadiazole and oxadiazole rings to be used in molecular electronics

8 may 2013

By Fernando Vázquez Luna

In this work the geometry and electronic properties of a series of compunds such as 2,5-bis phenylethynyl -1,3,4-thiadiazole, 2,5-bis phenylethynyl -1,3,4-oxadiazole, and 2,5 -bis phenylethynyl -1,2,4-triazole was studied from a theoretical perspective as candidates for electron conducting polymers and compounds with desirable optoelectronic properties. There are a wide number of optoelectronic materials such as organic light-emitting diodes (OLED's ),  photovoltaic cells and field-effect transistors. 

Find more information on this work by Andrés Garzón and coworkers here

Garzón, A., Granadino-Roldán, J. M., Moral, M., García, G., Fernández-Liencres, M., Navarro, A., & ... Fernández-Gómez, M. (2010). Density functional theory study of the optical and electronic properties of oligomers based on phenyl-ethynyl units linked to triazole, thiadiazole, and oxadiazole rings to be used in molecular electronics. Journal Of Chemical Physics, 132(6), 064901. doi:10.1063/1.3309585