Inquiry Regarding Band Gap Calculations of CsPbBr3
Posted: Thu Mar 14, 2024 7:21 am
Hi,
I am currently conducting a study on the band gap of mixed terminated slabs of CsPbBr3 (CsBr and PbBr2 terminated). However, I have encountered an unexpected result in my calculations. Despite both CsBr and PbBr2 terminated slabs having non-zero band gaps, the mixed terminated slab appears to exhibit a metallic band gap.
Upon examining the band structure diagram, it seems that the gap has shifted downwards. I am unsure if this observation is a result of an error in my calculations or if it is a genuine characteristic of the mixed terminated slab.
I would greatly appreciate your insights on this matter. Could there be a specific reason why the mixed terminated slab shows a zero band gap while the CsBr and PbBr2 terminated slabs have non-zero band gaps? Is it possible that the specific arrangement of atoms in the mixed terminated slab could be causing a change in the electronic structure of the material, leading to an overlap of the valence and conduction bands?
I am currently conducting a study on the band gap of mixed terminated slabs of CsPbBr3 (CsBr and PbBr2 terminated). However, I have encountered an unexpected result in my calculations. Despite both CsBr and PbBr2 terminated slabs having non-zero band gaps, the mixed terminated slab appears to exhibit a metallic band gap.
Upon examining the band structure diagram, it seems that the gap has shifted downwards. I am unsure if this observation is a result of an error in my calculations or if it is a genuine characteristic of the mixed terminated slab.
I would greatly appreciate your insights on this matter. Could there be a specific reason why the mixed terminated slab shows a zero band gap while the CsBr and PbBr2 terminated slabs have non-zero band gaps? Is it possible that the specific arrangement of atoms in the mixed terminated slab could be causing a change in the electronic structure of the material, leading to an overlap of the valence and conduction bands?