Entropy-Ruled Nonequilibrium Transport in Molecular Systems: Role of Degeneracy and Thermodynamics

What is it about?

We explore the nonequilibrium transport in molecular systems via the entropy-ruled method, with the help of electronic structure calculations. The bias-driven (electric or magnetic field, etc.) site energy disorder plays a crucial role for transition from equilibrium to nonequilibrium transport. Here, the effects of temperature and electric field on hopping transport elucidated by entropy term. In this extent, we have made a effective degeneracy correction via entropy in the Marcus theory of rate equation.

Featured Image

Why is it important?

To calculate the exact mobility and other transport calculation (including current-voltage (J-V) study), we implement here the entropy-ruled method in our case studies (few molecular solids) and we observed the deviation in Einstein's relation (kT/q) due to nonequilibrium transport, by electric field-assisted site energy variations. The obtained ideality factor from the Navamani-Shockley diode equation (i.e., quantum corrected version) principally categorizes the typical transport in a particular charge transport network (here, thiazolothiazole molecular solids), as either the Langevin type or Shockley–Read–Hall mechanism.

Perspectives