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

• Published in: Latvian Journal of Physics and Technical Sciences 2022-12, Vol.59 (6), p.3-11
• Main Authors: Piskunov, S., Lisovski, O., Gopejenko, A., Trinkler, L., Chou, M.M.C., Chang, L.W.
• Format: Article
• Language: English
• Subjects: Atomic structure; Calculated IR spectra; Density functional theory; Electric properties; Electronic structure; Energy gap; Epitaxial growth; Mathematical analysis; Phase stability; Phase transitions; Semiconductors; Sensors; Simulation; Solid solutions; Spectroellipsometry; Stability analysis; Structural stability; Substrates; Symmetry; Thin films; Wurtzite; Zinc
• ISSN: 0868-8257; 2255-8896; 2199-6156
• DOI: 10.2478/lpts-2022-0042

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 Zn Mg O pseudobinary compounds in their bulk phases. Calculated band gaps of Zn Mg O 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 Zn Mg O 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 Zn Mg O of x > 0.625 allows us to suggest that it is necessary to use properly oriented substrates for epitaxial growth to overcome polycrystallinity inZn Mg O thin films at concentration x = 0.4 – 0.6.