|
Title
|
|
|
|
The quasiparticle band structure of zincblende and rocksalt ZnO
|
|
|
Author
|
|
|
|
|
|
|
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. |
|
|
|
Language
|
|
|
|
English
|
|
|
Source (journal)
|
|
|
|
Journal of physics : condensed matter. - London
|
|
|
Publication
|
|
|
|
London
:
2010
|
|
|
ISSN
|
|
|
|
0953-8984
|
|
|
Volume/pages
|
|
|
|
22
:12
(2010)
, p. 125505,1-125505,7
|
|
|
Article Reference
|
|
|
|
125505
|
|
|
ISI
|
|
|
|
000275496600010
|
|
|
Medium
|
|
|
|
E-only publicatie
|
|
|
Full text (Publisher's DOI)
|
|
|
|
|
|
|
Full text (publisher's version - intranet only)
|
|
|
|
|
|