Comparative study ofab initiononradiative recombination rate calculations under different formalisms

Abstract

Abstract:Nonradiative carrier recombination is of both great applied and fundamental importance. But the correct ab initio approaches to calculate it remains to be inconclusive. Here we used 5 different formalisms to calculate the nonradiative carrier recombinations of two complex defect structures

Reply to “Comment on ‘Comparative study of ab initio nonradiative recombination rate calculations under different formalisms’ ”

“…Compared with the original Fig.8 in Ref. [2], in our current Fig.2(a), the curve of AYV-1D is significantly changed and the curves of Marcus and QCT have also been shifted down.…”

“…For the 3D static result in Ref. [2], the expansion for Hamiltonian H is done at i Q , while for all the effective 1D formalisms, the expansion was done at j Q (our Eq. (30) of Ref.…”

“…(30) of Ref. [2] should be ( ) ( Q Q − .). Actually, there is no prior reason for the expansion to be done at i Q or j Q .…”

Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors

“…3 We calculate nonradiative capture coefficients C nr {n,p} (units: cm 3 s −1 ) within the static approach, 18 using an effective one-dimensional approximation for phonons 19,20 (for alternative formulations, see Refs. 21,22). The special phonon mode is not an eigenmode of the system, but it represents all vibrations that couple to the change of defect's geometry caused by carrier capture.…”

Carrier providers or killers: The case of Cu defects in CdTe

“…Here, we have quantitatively calculated the non-radiative recombination rates of these two defects using the recently developed method that takes into account multiphonon emissions under static approximations. 22,23 CdTe under thermodynamic equilibrium growth. Under this condition and within the dilute limit, the density of a defect with charge state is assumed to reach equilibrium at the incorporation temperature and can be determined from:…”