Effect of dynamic disorder on charge carrier dynamics in Ph4DP and Ph4DTP molecules

K. Navamani, K. Senthilkumar
  • RSC Advances, January 2015, Royal Society of Chemistry
  • DOI: 10.1039/c4ra15779f

Charge Transport in Dynamically Disordered Molecular Systems: Role of Degeneracy

What is it about?

The existence of degeneracy levels by dynamic disorder promotes the delocalization of charge carrier and charge transfer kinetics which is numerically characterized by disorderly varying energy dispersion equation, and orbital splitting rate through density functional theory, molecular dynamics and kinetic Monte Carlo simulations.

Why is it important?

We have explored the dynamic disorder dependent density flux and charge diffusion through dynamic disorder coupled energy dispersion equation, which was verified, with the aid of DFT and numerical simulations, for some molecular systems.

Perspectives

Dr. K. Navamani
Jawaharlal Nehru Centre for Advanced Scientific Research

Theoretical results show that if the existed degeneracy levels per unit time (orbital splitting rate) is larger than the static charge transfer rate, the charge transfer mechanism is kinetically favored. The static charge transfer rate is the charge transfer rate in the static disordered systems.

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http://dx.doi.org/10.1039/c4ra15779f

The following have contributed to this page: Dr Kittusamy Senthilkumar and Dr. K. Navamani