Title
Electronic structure and band gap of zinc spinel oxides beyond LDA : <tex>$ZnAl_{2}O_{4}$</tex>, <tex>$ZnGa_{2}O_{4}$</tex> and <tex>$ZnIn_{2}O_{4}$</tex> Electronic structure and band gap of zinc spinel oxides beyond LDA : <tex>$ZnAl_{2}O_{4}$</tex>, <tex>$ZnGa_{2}O_{4}$</tex> and <tex>$ZnIn_{2}O_{4}$</tex>
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Bristol ,
Subject
Physics
Source (journal)
New journal of physics / Institute of Physics; German Physical Society. - Bristol
Volume/pages
13(2011) :6 , p. 063002,1-063002,11
ISSN
1367-2630
Article Reference
063002
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/1935f1/1035b8ef.pdf
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