Title
The quasiparticle band structure of zincblende and rocksalt ZnO The quasiparticle band structure of zincblende and rocksalt ZnO
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Source (journal)
Journal of physics : condensed matter. - London
Volume/pages
22(2010) :12 , p. 125505,1-125505,7
ISSN
0953-8984
ISI
000275496600010
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the pd hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong pd hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn20 + pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ~ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong pd hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.
E-info
https://repository.uantwerpen.be/docman/iruaauth/81939b/b7e80ee5bf4.pdf
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