Strain effects on the behavior of intrinsic point defects within the GaN/AlN interface

Yuming Yang, Xuemei Zhang, Jun Liu, Chuanguo Zhang, Yonggang Li, Zhi Zeng and Yongsheng Zhang
Additional contact information
Yuming Yang: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, P. R. China†Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, P. R. China
Xuemei Zhang: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, P. R. China†Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, P. R. China
Jun Liu: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, P. R. China†Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, P. R. China
Chuanguo Zhang: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, P. R. China†Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, P. R. China
Yonggang Li: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, P. R. China†Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, P. R. China
Zhi Zeng: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, P. R. China†Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, P. R. China
Yongsheng Zhang: Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, P. R. China†Science Island Branch of Graduate School, University of Science and Technology of China, Hefei 230026, P. R. China

International Journal of Modern Physics C (IJMPC), 2022, vol. 33, issue 12, 1-18

Abstract: Defect behaviors in GaN-based compounds studied by using density functional theory have exhibited widely practical applications for optoelectronic devices. Ga is usually used to solubilize in AlN to release the lattice mismatch and the interface strain. In this study, we investigate the formation energies and diffusion barriers of intrinsic point defects within the GaN/AlN interface. The intrinsic defect with the lowest formation energy is positively charged N vacancy, and negatively charged Ga vacancy is the defect with second lower formation energy. Compared with the case in bulk GaN, the GaN/AlN interface promotes the generation of Ga vacancy and inhibits the generation of N vacancy. Meanwhile, the defect diffusion barrier of N vacancy within the GaN/AlN interface is higher than that in the bulk GaN. The hydrostatic compressive/ tensile strain significantly promotes the generation of these two vacancy defects, while biaxial tensile strain and the biaxial compressive strain slightly promote and inhibit the generation of these two vacancy defects, respectively. These interface and strain effects provide the significant information in understanding the electrical properties of GaN-based devices, especially under the extreme conditions. Our work therefore not only elucidates defect behaviors under different strains in GaN/AlN interface, but also paves the way for understanding and designing promising electronic devices with interface engineering.

Keywords: GaN/AlN interface; strain effects; intrinsic point defects; first-principles calculations; diffusion barrier (search for similar items in EconPapers)
Date: 2022
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183122501637
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:33:y:2022:i:12:n:s0129183122501637

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183122501637

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().