Publication
Title
Electronic structure and band gap of zinc spinel oxides beyond LDA : $ZnAl_{2}O_{4}$, $ZnGa_{2}O_{4}$ and $ZnIn_{2}O_{4}$
Author
Abstract
 We examine the electronic structure of the family of ternary zinc spinel oxides ZnX2O4 (X=Al, Ga and In). The band gap of ZnAl2O4 calculated using density functional theory (DFT) is 4.25 eV and is overestimated compared with the experimental value of 3.83.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.45.0 eV. Since DFT typically underestimates the band gap in the oxide system, the experimental measurements for ZnAl2O4 probably require a correction. We use two first-principles techniques capable of describing accurately the excited states of semiconductors, namely the GW approximation and the modified BeckeJohnson (MBJ) potential approximation, to calculate the band gap of ZnX2O4. The GW and MBJ band gaps are in good agreement with each other. In the case of ZnAl2O4, the predicted band gap values are >6 eV, i.e. ~2 eV larger than the only reported experimental value. We expect future experimental work to confirm our results. Our calculations of the electron effective masses and the second band gap indicate that these compounds are very good candidates to act as transparent conducting host materials.
Language
English
Source (journal)
New journal of physics / Institute of Physics [Londen]; German Physical Society. - Bristol
Publication
Bristol : 2011
ISSN
1367-2630
Volume/pages
13:6(2011), p. 063002,1-063002,11
Article Reference
063002
ISI
000292137500002
Medium
E-only publicatie
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
 Faculty/Department Research group Project info Publication type Subject Affiliation Publications with a UAntwerp address