Dear Ram,

The trap energy, E(trap) , is defined as the energy difference between the electron affinity of the system with and without the defect, so that

E(trap) = EA(defect) - EA(reference)

where the reference electron affinity EA(reference) is taken as the vertical electron affinity of molecule, representing the conduction band of the molecular crystal.

A positive trap energy means that the electron affinity of the system containing the defect is greater than the electron affinity of the reference system. This suggests that an excess electron present in the dielectric would lower its total energy by leaving the conduction band and localizing on the defect.

The total energies are calculated using density-functional theory DFT (installed in G 09), as implemented in the code DMOL.

Reference for DMOL:

8 DMOL User Guide, Molecular Simulations Inc. San Diego ~1997!

Reference for Energy trap (see attached file):

https://www.academia.edu/15922226/Molecular_modeling_of_electron_traps_in_polymer_insulators_Chemical_defects_and_impurities

Hoping this will be helpful,

Rafik

Hi Dr. Rafik,

I have gone through the reference you had provided. I am confused regarding the reference material to be taken for estimating the electron affinity. For example, in the paper I have copied in the link in my q