Ground-State Structure of YN2 Monolayer Identified by Global Search

doi:10.1021/acs.jpacc.7b02826

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	Ground-State Structure of YN2 Monolayer Identified by Global Search
	Gong, Sheng ; Zhang, Cunzhi ; Wang, Shuo ; Wang, Qian
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2017
关键词	CAPACITY ELECTRODE MATERIAL ION BATTERIES MOS2 FERROMAGNETISM HYDROGENATION PREDICTION PERNITRIDE DYNAMICS GRAPHENE STRAIN
DOI	10.1021/acs.jpacc.7b02826
英文摘要	Transition metal dinitrides (TMDNs) have attracted increasing attention for their rich chemistry, intriguing properties, and potential applications in electronic devices and electrodes. The similarity in atomic ratio with transition-metal dichalcogenide (TMD) sheets leads to an assumption in previous studies that TMDN sheets adopt similar geometry to that of TMD sheets. Here, using global particle-swarm optimization method combined with first-principles calculations, we show a distinct structure of YN2 monolayer containing isolated N-2 dimers labeled as O-YN2, which is dynamically, thermally and mechanically stable, and energetically favorable over the previously predicted H- and T-YN2 monolayer structures. Moreover, because of its unique atomic configuration, the O-YN2 sheet is metallic, providing an intrinsic advantage in electrical conductivity over those semiconducting or insulating transition-metal oxides and TMD layers. In particular, we find that O-YN2 is a promising anode material for potassium ion batteries (KIBs) with competitive potassium capacity, low open-circuit voltage, and small migration barrier compared with other anode materials for potassium ion batteries, adding new features to 2D materials family.; National Natural Science Foundation of China [NSFC-11174014]; National Key Research and Development Program of China [2016YFE0127300]; National Training Program of Innovation for Undergraduates of China [201611001008]; SCI(E); ARTICLE; 18; 10258-10264; 121
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/473438]
专题	工学院
推荐引用方式 GB/T 7714	Gong, Sheng,Zhang, Cunzhi,Wang, Shuo,et al. Ground-State Structure of YN2 Monolayer Identified by Global Search[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2017.
APA	Gong, Sheng,Zhang, Cunzhi,Wang, Shuo,&Wang, Qian.(2017).Ground-State Structure of YN2 Monolayer Identified by Global Search.JOURNAL OF PHYSICAL CHEMISTRY C.
MLA	Gong, Sheng,et al."Ground-State Structure of YN2 Monolayer Identified by Global Search".JOURNAL OF PHYSICAL CHEMISTRY C (2017).