Is it possible to calculate Inelastic current for defective device configuration

[weixiang]

Hi,
Is it possible to use the InelasticTransmissionSpectrum module in ATK to account for e-ph interaction and calculate the inelastic current for a defective device? e.g. a GNR tunneling transistor where the GNR  has edge/vacancy defects.
There is already a QuantumWise tutorial of calculating TransmissionSpectrum for a GNR device with Stone-Wales defect. I wonder if the InelasticTransmissionSpectrum also applies to defective structures.
If yes, are the procedures different from calculating the inelastic current of a pristine device?
Thanks!

[Daniele Stradi]

Dear Weixiang,

yes, it is possible to use the InelasticTramissionSpectrum class to calculate defective structures. In this case you will have to explicitly calculate the dynamical matrix and Hamiltonian derivatives of the entire region around the defect, that is, it will not be possible to use the phonon band structure and Hamiltonian derivatives of the bulk electrodes.

See:
https://docs.quantumatk.com/tutorials/inelastic_current_in_si_pn_junction/inelastic_current_in_si_pn_junction.html

Best regards,
Daniele