Objective:

• Obtain two electron binding energy for Group V donors as a function of E-fields and donor depths.
• D- ground and excited states: Analyze measured Coulomb diamonds from Transport Spectroscopy measurements.

Approach:

• Use a domain of 1.4 M atoms with 1 donor.
  
• 2nd SCF:
  1. Obtain wf from NEMO 
  2. Calculate electron density and Coulomb repulsion potential 
  3. Repeat NEMO simulation with the new potential.
  4. Break when D- energy has converged.
• 3rd: On-going: D- from configuration interaction

Results

In the Hartree approximation, D- energy for a bulk donor varies by about 2 meV from measured value.
D- with field (0 to 50 MV/m) for a donor 3.8 nm from interface.
Next step : Model interface screening.