Hi all,
I'm using DFT method (exchange correlation type: LDA, funtional: PW) to calculate the band structure and optical absorption spectrum of monolayer MoS2. The software I'm using is called Atomistix Toolkit.
I got really confused by the discrepancy between the band structure and the optical absorption spectrum calculated from single DFT run of the same structure. Here I attach the two plots of the band structure and the optical spectrum.
In the band structure, a direct band gap of around 2.0 eV exist at K point. However, the peak of the absorption spectrum is at ~ 2.8 eV. From my calculation of the exciton binding energy: Eb = 4*13.6*u/(me0*epsilon^2), u is the effective mass of the exciton, the binding energy is around 0.8 eV. So if I subtract the binding energy from my absorption spectrum, these two will match very well.
So my question is: why don't the band structure and the absorption match each other if I don't subtract the exciton binding energy from absorption spectrum? Is it often the case with DFT calculation or just a problem of my simulation software? There is actually nowhere I could tell the modeling software that I'm going to calculate the bandstructure of quasiparticle. Why the band structure just give me correct quasiparticle band structure taking the exciton effect into consideration while the absorption doesn't?