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Structural and electronic properties of MgxZn1xO and BexMgyZn1xyO alloys from first principles calculation

QINGHU ZHAO1, DEPING XIONG1,* , SHOULI ZHOU2,* , MIAO HE1, QU WANG1, ZUYONG FENG1, WEI ZHANG1

Affiliation

  1. School of Physics and Optoelectronic Engineering, G uangdong University of Technology, Guangzhou 510006, China
  2. College of Information Engineering, Zhejiang University of Technology, Hangzhou 310023 , China

Abstract

Structural and electronic properties of MgxZn1xO and BexMgyZn1xyO alloys were studied using the DFT+ U method. For ternary MgxZn1xO alloys, the total energies, lattice constants, and band gaps dependent on Mg content were calculated for wurtzite (wt --) and rocksalt rs --) structures. By comparing with the total energies of wt and rs MgxZn1xO alloys, a Mg content of 0.5 was obtained for the phase transition transition. For quaternary BeMgZnO, BexMg0.5Zn0.5xO alloys possess a wurtzite structure when the Be content is larger than 0.02; the band gap can reach 6.89 eV with a Be content of 0.5. Bex Mg0.25Zn0.75xO alloys possess a wurtzite structure throughout the Be content range, and their band gaps can reach approximately 7.8 eV when the Be content is 0.75. In addition, the phase diagram for BexMgyZn1xyO alloy s was presented for the wurtzite and rocksalt structures..

Keywords

MgZnO, DFT+U, First principles calculation, Electronic properties.

Citation

QINGHU ZHAO, DEPING XIONG, SHOULI ZHOU, MIAO HE, QU WANG, ZUYONG FENG, WEI ZHANG, Structural and electronic properties of MgxZn1xO and BexMgyZn1xyO alloys from first principles calculation, Optoelectronics and Advanced Materials - Rapid Communications, 14, 9-10, September-October 2020, pp.452-458 (2020).

Submitted at: July 22, 2019

Accepted at: Oct. 21, 2020