Charge Transport Simulations in Conjugated Dendrimers

Kose M. E. , LONG H., KIM K., GRAF P., GINLEY D.

JOURNAL OF PHYSICAL CHEMISTRY A, cilt.114, ss.4388-4393, 2010 (SCI İndekslerine Giren Dergi) identifier identifier identifier

  • Cilt numarası: 114 Konu: 12
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1021/jp911051u
  • Sayfa Sayıları: ss.4388-4393


We present here a theoretical methodology that exploits quantum mechanical calculations, Molecular mechanics calculations, and Monte Carlo simulations to predict the time-of-flight measurement mobilities in films of phenyl-cored conjugated thiophene dendrimers. Our aim is to reveal structure-property relationships in amorphous films of organic pi-conjugated materials. The simulations show that both hole and electron mobilities increase with the size of dendrimer, and that the former is larger than latter in all dendrimers. Internal reorganization energies are inversely correlated with the mobilities. Our simulations also indicate that dendrimers have small density of states for energetic disorder (<60 meV), and both hole and electron mobilities possess weak electric field dependence. We examine the influence of external reorganization energy as well as the possible trap sites oil charge transport in these materials.