Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory

We compare band-edge levels as obtained with hybrid functionals and GW perturbation theory for a wide class of materials. For sp-bonded semiconductors, a close agreement is demonstrated. However, deviations for other materials are more significant and range up to 1 eV for the most ionic insulators. These differences stem from the degree of compensation between exchange and correlation contributions which varies among the band-edge states in GW calculations. Consequently, the two schemes might deliver significantly different level alignments in defect and band-offset studies, particularly when involving wide band-gap materials.


Published in:
Physical Review B, 86, 035134
Year:
2012
Keywords:
Laboratories:




 Record created 2012-08-24, last modified 2018-03-17


Rate this document:

Rate this document:
1
2
3
 
(Not yet reviewed)