Queries

[msehabibur]

Hi, can I possibly know the meaning of 1 in the following snippet? "V_Zn 3 1" Please see the snapshot. Also, for example, in "0 1.41538 1", I understand the first and second entries are q and defect formation energy at zero fermi level, or VBM, but can I know interpretation of third entries that is "1"?

[msehabibur]

Another question, can you please explain why, for some defects, the hole capture coefficient is 1, while for others it is zero?Can you please explain Sn_Zn (+1/+2) for example?

[xw-w]

Hi!

• The input-fermi.dat file is sourced from the sc-fermi package and follows the same format. Specifically:

  • The first line indicates whether system is spin polarised or not (1 = non-spin polarised; 2 = spin polarised)
  • The number in the third column is the degeneracy term which refers to the number of possible electron configurations for a defect in a particular charge state, including spin degeneracy and geometry degeneracy

• For the question of capture coefficients, although we recommend you to input the actual calculated capture coefficients, sometimes you may want to simplify the procedure:

  • Since the trap-limited efficiency of the entire system is limited by the transition with the largest capture coefficient, you may put 0 if the capture process of a certain defect has a negligible effect
  • Within a single transition, the capture is always limited by the slower process (whether electron or hole capture). So you may put 1 if the certain capture process is extremely fast