About alignment of 2D monolayer band structures
Posted: Sun Apr 28, 2024 2:05 am
Dear Experts and All,
I need to do the alignment of band structures of one 2D monolayer. I have created some vacancies in the 2D monolayer and calculated the band gap values (GGA) corresponding to different considered vacancies along with the pure monolayer. I understood that for alignment, I need to identify a common reference potential, such as the vacuum level, that could serve this purpose. An alignment to the vacuum level is equivalent to an alignment to the average electrostatic potential (Phys. Rev. B 84, 125206 (2011). I have calculated the average electrostatic potential for pristine monolayer and for defective cases. Now, I am not getting how to select the reference point or how to align the valence band and conduction band corresponding to that reference point. Also, please suggest me if there is anything else (some other calculations) I need to do.
I need to do the alignment of band structures of one 2D monolayer. I have created some vacancies in the 2D monolayer and calculated the band gap values (GGA) corresponding to different considered vacancies along with the pure monolayer. I understood that for alignment, I need to identify a common reference potential, such as the vacuum level, that could serve this purpose. An alignment to the vacuum level is equivalent to an alignment to the average electrostatic potential (Phys. Rev. B 84, 125206 (2011). I have calculated the average electrostatic potential for pristine monolayer and for defective cases. Now, I am not getting how to select the reference point or how to align the valence band and conduction band corresponding to that reference point. Also, please suggest me if there is anything else (some other calculations) I need to do.