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Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals

: Körner, W.; Urban, D.F.; Ramo, D.M.; Bristowe, P.D.; Elsässer, C.

Postprint urn:nbn:de:0011-n-3243362 (259 KByte PDF)
MD5 Fingerprint: 9a6e16e8794de96ade18e1a88a20fb52
Erstellt am: 1.3.2017

Physical Review. B 90 (2014), Nr.19, Art. 195142
ISSN: 0163-1829
ISSN: 1098-0121
ISSN: 0556-2805
European Commission EC
FP7-NMP; 246334; ORAMA
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
amorph; subgap level; defect states; hybrid functionals; a-TCO; AOS

We present a density-functional-theory analysis of crystalline and amorphous Zn- and Sn-based oxide systems which focuses on the electronic defect states within the band gap. A comparison of these electronic levels reveals that the hybrid functionals PBE0, HSE06, or B3LYP agree with a self-interaction corrected (SIC) local-density-approximation functional on occupied defect levels when similar treatments of the self-interaction are considered. However, for unoccupied levels, the hybrid functionals and the SIC approach lead to very different predictions. We show that a prerequisite for the determination of the energetic position of subgap states in these oxides is that a functional needs to predict correctly the electronic band structure over a wide energy range and not just close to the band gap. We conclude that for accurate defect levels, an adequate treatment of the self-interaction problem is required especially in the presence of nearby metal-metal interactions.