Overestimated binding energy
Posted: Wed Nov 23, 2022 3:53 am
Dear users and developers,
I'm using Yambo to get monolayer MoS2 optical absorption spectrum from solving BSE.
But the result has a large redshift with over 1 eV of binding energy, which causes the first peak to locate at 1.5 eV.
I used Yambo 5.1 to get a gap of about 2.55 eV and calculated BSE from that with 15x15 grid (non-SO) and
45x45 grid (with SO). They both show the first peak at 1.5 eV, far from PhysRevB.88.045412 result.
Please help me fix it. My BSE input and spectrum are attached below.
I'm using Yambo to get monolayer MoS2 optical absorption spectrum from solving BSE.
But the result has a large redshift with over 1 eV of binding energy, which causes the first peak to locate at 1.5 eV.
I used Yambo 5.1 to get a gap of about 2.55 eV and calculated BSE from that with 15x15 grid (non-SO) and
45x45 grid (with SO). They both show the first peak at 1.5 eV, far from PhysRevB.88.045412 result.
Please help me fix it. My BSE input and spectrum are attached below.