<abstract xmlns="http://www.w3.org/1999/xhtml">

In this research, density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of wurtzite and rocksalt ZnxMg1−xO pseudobinary compounds in their bulk phases. Calculated band gaps of ZnxMg1−xO solid solutions under study are further validated by means of spectroscopic ellipsometry and optical absorption. In agreement with an experiment, it is predicted that increase of Zn content in ZnxMg1−xO leads to narrowing of its band gap for both wurtzite and rocksalt phases. The calculated infra-red (IR) spectra show that the IR peaks are shifted towards larger frequencies along with decrease of Zn content. Presence of imaginary phonon frequencies in rocksalt ZnxMg1−xO of x > 0.625 allows us to suggest that it is necessary to use properly oriented substrates for epitaxial growth to overcome polycrystallinity inZnxMg1−xO thin films at concentration x = 0.4 – 0.6.
</abstract>

In this research, density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of wurtzite and rocksalt ZnxMg1−xO pseudobinary compounds in their bulk phases. Calculated band gaps of ZnxMg1−xO solid solutions under study are further validated by means of spectroscopic ellipsometry and optical absorption. In agreement with an experiment, it is predicted that increase of Zn content in ZnxMg1−xO leads to narrowing of its band gap for both wurtzite and rocksalt phases. The calculated infra-red (IR) spectra show that the IR peaks are shifted towards larger frequencies along with decrease of Zn content. Presence of imaginary phonon frequencies in rocksalt ZnxMg1−xO of x > 0.625 allows us to suggest that it is necessary to use properly oriented substrates for epitaxial growth to overcome polycrystallinity inZnxMg1−xO thin films at concentration x = 0.4 – 0.6.

DFT Simulations of ZnxMg1–XO Solid Solutions for Solar-Blind UV Sensors: Evaluation of Electronic Structure and Phase Stability

Center of Crystal Research, Department of Materials and Optoelectronic Science

Latvian Journal of Physics and Technical Sciences

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

DFT Simulations of ZnMgO Solid Solutions for Solar-Blind UV Sensors: Evaluation of Electronic Structure and Phase Stability

In this research, density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic...

DFT Simulations of Zn_xMg_1–XO Solid Solutions for Solar-Blind UV Sensors: Evaluation of Electronic Structure and Phase Stability

Published Online: Jan 07, 2023

Page range: 3 - 11

DOI: https://doi.org/10.2478/lpts-2022-0042

Keywords
Calculated IR spectra, density functional theory, electronic structure, solid solutions, ZnMgO

© 2022 S. Piskunov et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

DFT Simulations of ZnxMg1–XO Solid Solutions for Solar-Blind UV Sensors: Evaluation of Electronic Structure and Phase Stability

Published Online: Jan 07, 2023

Page range: 3 - 11

DOI: https://doi.org/10.2478/lpts-2022-0042

KeywordsCalculated IR spectra, density functional theory, electronic structure, solid solutions, ZnMgO

© 2022 S. Piskunov et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

DFT Simulations of Zn_xMg_1–XO Solid Solutions for Solar-Blind UV Sensors: Evaluation of Electronic Structure and Phase Stability

Keywords
Calculated IR spectra, density functional theory, electronic structure, solid solutions, ZnMgO