التفاصيل البيبلوغرافية
| العنوان: |
Computational study and ion diffusion analyses of native defects and indium alloying in β-Ga2O3 structures. |
| المؤلفون: |
Martins, Nathan Rabelo, de Campos Viana, Luiz Augusto Ferreira, das Graças Santos, Alan Antônio, Borges, Daiane Damasceno, Welch, Eric, Borges, Pablo Damasceno, Scolfaro, Luisa |
| المصدر: |
Journal of Vacuum Science & Technology: Part A-Vacuums, Surfaces & Films; May2024, Vol. 42 Issue 3, p1-11, 11p |
| مصطلحات موضوعية: |
INDIUM alloys, GALLIUM alloys, WIDE gap semiconductors, ION analysis, DENSITY functional theory, MOLECULAR dynamics |
| مستخلص: |
Wide band gap semiconductors like gallium oxide are promising materials for high-power optoelectronic device applications. We show here a combined density functional theory and molecular dynamics study of diffusion pathways for different defects in β-Ga2O3. Molecular dynamics simulations result in a smaller equilibrium volume compared to density functional theory, but the overall lattice remains relatively unchanged even with the inclusion of defects, outside of the local distortions that occur to accommodate the presence of a defect. Slight thermal expansion occurs with elevated temperature and a combination of electron localization function and Bader charge analysis reveals that the oxygen interstitial is the most mobile defect as temperature is increased. However, interstitial cations may diffuse at elevated temperature due to a relatively small amount of charge transfer between the defect and lattice. The mobile oxygen defects are shown to increase the mobility of oxygen ions from the lattice, which can be beneficial for electrochemical applications when controlled through annealing processes. [ABSTRACT FROM AUTHOR] |
|
Copyright of Journal of Vacuum Science & Technology: Part A-Vacuums, Surfaces & Films is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| قاعدة البيانات: |
Complementary Index |
Find this article in full text from Scitation.