Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4

Details Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011njph...13f3002d&link_type=abstract

New Journal of Physics, Volume 13, Issue 6, pp. 063002 (2011).

Physics

1

Scientific paper

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 3.8-3.9 eV. The DFT band gap of ZnGa2O4 is 2.82 eV and is underestimated compared with the experimental value of 4.4-5.0 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 Becke-Johnson (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.

Affiliated with

Also associated with

No associations

Rating

Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electronic structure and band gap of zinc spinel oxides beyond LDA: ZnAl2O4, ZnGa2O4 and ZnIn2O4 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1002041