Correction of formation energy of charged defect for monolayer 2D materials

[PA-Chen]

Dear QuantumATK team

May I ask that how can I implement the correction of formation energy of charged defect for monolayer 2D materials in QuantumATK?

I have read the followings tutorial on the website,
https://docs.quantumwise.com/tutorials/charged_defects/charged_defects.html#charged-defects

But, the scheme in the tutorial can't be fitted to 2D materials, due to the anisotropic dielectric constant in z-direction.

Best regards,
PA Chen

[Daniele Stradi]

Dear PA-Chen,

you are right, the formation energy of charge defects can only be calculated for 3D objects within QuantumATK. Using similar methods for 2D materials is still subject of active research, see for example:
https://iopscience.iop.org/article/10.1088/2053-1583/aa6811/meta

Best regards,
Daniele

[PA-Chen]

Dear Daniele,

Ok, I get it. Hope to see the correction scheme for 2D materials within QuantumATK in the near future.
Thank you for your response and the reference paper.

Best regards,
PA Chen