کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1442969 | 1509452 | 2009 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Photophysical and charge-transport properties of hole-blocking material-TAZ: A theoretical study Photophysical and charge-transport properties of hole-blocking material-TAZ: A theoretical study](/preview/png/1442969.png)
The hole/exciton blocking material (3-(4-biphenylyl)-4-phenyl-5-(4-tert-butylphenyl)-1,2,4-triazole) (TAZ) plays a crucial role in the light emitting diode devices by increasing the possibility of charge recombination. Its photophysical and charge transport properties have been investigated by means of quantum chemical approach. The ground state and ionic structures of TAZ were optimized by density functional theory (DFT) calculation, while the excited-state structure was obtained with configuration interaction singlet (CIS) method. The molecular composition analysis of frontier molecular orbitals, reorganization energy and density of states (DOS) indicate that TAZ is in favor of electron transport in its neutral and negative charged states rather than positive charged state.
Journal: Synthetic Metals - Volume 159, Issues 17–18, September 2009, Pages 1767–1771