Effect of Fe doping on the structural and electronic properties of wurtzite ZnO using first principles calculations

Authors

Christian Loer T. Llemit ⋅ PH National Institute of Physics, University of the Philippines Diliman
Roland V. Sarmago ⋅ PH National Institute of Physics, University of the Philippines Diliman

Abstract

This paper reports the structural and electronic properties of pristine ZnO, Fe_Zn and Fe_i defect systems using spin polarized DFT + U calculations implemented in VASP code. No appreciable changes were found on the lattice parameters of Fe-incorporated ZnO crystal. However, the Fe-O bond length was shortened with a Fe_Zn defect, and lengthened with a Fe_i defect. Band structure and DOS calculations showed nonmagnetic behavior of pristine ZnO, while ferromagnetic behavior for the defect systems is due to asymmetrical contribution of impurity Fe 3d defect states in the band gap region.

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Issue

2021: Proceedings of the 39th Samahang Pisika ng Pilipinas Physics Conference

Accelerating national progress via physics: From quantum to stellar and beyond
20-22 October 2021

Please visit the SPP2021 activity webpage for more information on this year's Physics Congress.

Article ID

SPP-2021-PA-08

Section

Poster Session A (Condensed Matter Physics and Materials Science)

Published

2021-10-02

How to Cite

[1]

CLT Llemit and RV Sarmago, Effect of Fe doping on the structural and electronic properties of wurtzite ZnO using first principles calculations, Proceedings of the Samahang Pisika ng Pilipinas 39, SPP-2021-PA-08 (2021). URL: https://proceedings.spp-online.org/article/view/SPP-2021-PA-08.