QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: PA-Chen on March 17, 2019, 18:03

Title: Correction of formation energy of charged defect for monolayer 2D materials
Post by: PA-Chen on March 17, 2019, 18:03

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

Title: Re: Correction of formation energy of charged defect for monolayer 2D materials
Post by: Daniele Stradi on March 18, 2019, 10:13

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

Title: Re: Correction of formation energy of charged defect for monolayer 2D materials
Post by: PA-Chen on March 18, 2019, 14:30

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