[QE-users] quasi fermi levels and excited populations in Quantum-Espresso

[Rossi, Thomas]

Dear Quantum-Espresso users,

I am currently working on the effect of photogenerated electron-hole pairs in semiconductors on X-ray absorption spectra. The excited electrons and holes remain thermalized for a long time (with respect to the timescale of the experiment) in the conduction band and valence band, respectively, such that they can be considered in a quasi-equilibrium state.

I would like to know if it could be possible to run a NSCF calculation on the semiconductor in this excited state (assuming a SCF calculated for the ground state material, I would like to displace a portion of the electron and hole populations in the band diagram only without affecting its structure). The goal would be to use the output of the NSCF for dipole matrix element calculations later on. This problem is equivalent to setting independent quasi Fermi levels for the electrons and the holes. Would you please guide me towards a possible strategy for this type of calculation? For instance, I am not sure if it would be possible to run the SCF calculation on the ground state material and then modify the electron and hole populations in k-space to run a NSCF. I need the computed charge density of this excited state for the spectroscopic part of my calculation. Note that this problem is different from a simple electron or hole doping as both types of charge carriers are simultaneously present.

Thank you in advance for your help,

Best,

Thomas Rossi
PostDoctoral Associate in the van der Veen group
University of Illinois at Urbana-Champaign

Frederic Seitz Research Laboratory
University of Illinois at Urbana-Champaign
Urbana 61801
USA
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