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

doi:10.1142/S0129183122501637

	Strain effects on the behavior of intrinsic point defects within the GaN/AlN interface
	Yang, Yuming 1,2; Zhang, Xuemei 1,2; Liu, Jun 1,2; Zhang, Chuanguo 1,2; Li, Yonggang 1,2; Zeng, Zhi 1,2; Zhang, Yongsheng 1,2
刊名	INTERNATIONAL JOURNAL OF MODERN PHYSICS C
	2022-06-09
关键词	GaN AlN interface strain effects intrinsic point defects first-principles calculations diffusion barrier
ISSN号	0129-1831
DOI	10.1142/S0129183122501637
通讯作者	Zhang, Yongsheng(yshzhang@theory.issp.ac.cn)
英文摘要	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.
WOS关键词	AB-INITIO ; GAN ; SEMICONDUCTORS ; NITRIDES ; GROWTH ; TECHNOLOGY ; RELAXATION ; ENERGIES ; GALLIUM ; DEVICES
WOS研究方向	Computer Science ; Physics
语种	英语
出版者	WORLD SCIENTIFIC PUBL CO PTE LTD
WOS记录号	WOS:000849415800001
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/131872]
专题	中国科学院合肥物质科学研究院
通讯作者	Zhang, Yongsheng
作者单位	1.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, HFIPS, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Yang, Yuming,Zhang, Xuemei,Liu, Jun,et al. Strain effects on the behavior of intrinsic point defects within the GaN/AlN interface[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS C,2022.
APA	Yang, Yuming.,Zhang, Xuemei.,Liu, Jun.,Zhang, Chuanguo.,Li, Yonggang.,...&Zhang, Yongsheng.(2022).Strain effects on the behavior of intrinsic point defects within the GaN/AlN interface.INTERNATIONAL JOURNAL OF MODERN PHYSICS C.
MLA	Yang, Yuming,et al."Strain effects on the behavior of intrinsic point defects within the GaN/AlN interface".INTERNATIONAL JOURNAL OF MODERN PHYSICS C (2022).