Morphology and carrier mobility of high-B-content BxAl1xN ternary alloys from an ab initio global search

doi:10.1039/d2nr00467d

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	Morphology and carrier mobility of high-B-content BxAl1xN ternary alloys from an ab initio global search
	Z. Qi; Z. Shi; H. Zang; X. Ma; Y. Yang; Y. Jia; K. Jiang; X. Sun and D. Li
刊名	Nanoscale
	2022
卷号	14 期号:31 页码:11335-11342
ISSN号	20403364
DOI	10.1039/d2nr00467d
英文摘要	The excellent properties of III-nitrides and their alloys have led to significant applications in optoelectronic devices. Boron, the lightest IIIA group element, makes it possible to extend the flexibility of III-nitride alloys. However, both BxAl1xN and BxGa1xN ternary alloys suffer from poor material quality during crystal growth, their B contents in experimental reports are no higher than 22%, and the underlying mechanism is still unclear. Herein, ab initio global calculation by particle swarm optimization combined with density functional theory is carried out to identify the ground structures of BxAl1xN alloys with different B contents (x = 0.25, 0.5, and 0.75). Furthermore, the electronic properties and intrinsic carrier mobility are studied. For B0.25Al0.75N and B0.75Al0.25N, quasi-wurtzite and quasi-hexagonal structures are energetically favourable, respectively, indicating a wurtzite-to-hexagonal structural transition due to the three-coordinated B atoms being incorporated into the lattice. When the B content is 50%, B0.5Al0.5N shows a ten-membered ring structure with an indirect bandgap of 3.52 eV and strong anisotropy of mobility. Our results uncover the mechanism of the structural and electronic property evolution with B content and pave a route for the application of B-containing III-nitride alloys. 2022 The Royal Society of Chemistry.
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内容类型	期刊论文
源URL	[http://ir.ciomp.ac.cn/handle/181722/66858]
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	Z. Qi,Z. Shi,H. Zang,et al. Morphology and carrier mobility of high-B-content BxAl1xN ternary alloys from an ab initio global search[J]. Nanoscale,2022,14(31):11335-11342.
APA	Z. Qi.,Z. Shi.,H. Zang.,X. Ma.,Y. Yang.,...&X. Sun and D. Li.(2022).Morphology and carrier mobility of high-B-content BxAl1xN ternary alloys from an ab initio global search.Nanoscale,14(31),11335-11342.
MLA	Z. Qi,et al."Morphology and carrier mobility of high-B-content BxAl1xN ternary alloys from an ab initio global search".Nanoscale 14.31(2022):11335-11342.