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The structural, electronic and optical properties of BexZn1−xO alloys were studied using the density functional theory and Hubbard-U method. Uo;p = 10.2 eV for O 2p and UZn;d = 1.4 eV for Zn 3d were adopted as the Hubbard U values. For BexZn1−xO alloys, the lattice constants a and c decrease linearly as Be concentration increases, the bandgap increases with a large bowing parameter of 6.95 eV, the formation enthalpies have the maximum value with Be concentration at 0.625, corresponding to the possible Be concentration to form phase separation. These calculations comply well with the experimental and other theoretical results. Furthermore, optical properties, such as dielectric function ∈(ω), reflectivity R(ω), absorption coefficient α(ω), were calculated and discussed for BexZn1−xO alloys with the incident photon energy ranging from 0 eV to 30 eV.
</abstract>

The structural, electronic and optical properties of BexZn1−xO alloys were studied using the density functional theory and Hubbard-U method. Uo;p = 10.2 eV for O 2p and UZn;d = 1.4 eV for Zn 3d were adopted as the Hubbard U values. For BexZn1−xO alloys, the lattice constants a and c decrease linearly as Be concentration increases, the bandgap increases with a large bowing parameter of 6.95 eV, the formation enthalpies have the maximum value with Be concentration at 0.625, corresponding to the possible Be concentration to form phase separation. These calculations comply well with the experimental and other theoretical results. Furthermore, optical properties, such as dielectric function ∈(ω), reflectivity R(ω), absorption coefficient α(ω), were calculated and discussed for BexZn1−xO alloys with the incident photon energy ranging from 0 eV to 30 eV.

Theoretical studies on the structural, electronic and optical properties of BeZnO alloys

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

The structural, electronic and optical properties of BexZn1−xO alloys were studied using the density functional theory and Hubbard-U method. Uo;p = 10.2 eV for...

Theoretical studies on the structural, electronic and optical properties of BeZnO alloys

Published Online: Apr 13, 2021

Page range: 629 - 636

Received: Sep 15, 2018

Accepted: Apr 23, 2019

DOI: https://doi.org/10.2478/msp-2020-0072

Keywords
BeZnO alloys, DFT + U, electronic property

© 2020 D.P. Xiong et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Theoretical studies on the structural, electronic and optical properties of BeZnO alloys

Published Online: Apr 13, 2021

Page range: 629 - 636

Received: Sep 15, 2018

Accepted: Apr 23, 2019

DOI: https://doi.org/10.2478/msp-2020-0072

KeywordsBeZnO alloys, DFT + U, electronic property

© 2020 D.P. Xiong et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Keywords
BeZnO alloys, DFT + U, electronic property