Structural and electronic properties of transition-metal chalcogenides Mo5S4 nanowires

doi:10.1088/1674-1056/ab3f9a

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	Structural and electronic properties of transition-metal chalcogenides Mo5S4 nanowires
	Qiu, Ming-Shuai 1; Guo, Huai-Hong 1; Zhang, Ye 1; Dong, Bao-Juan 2; Ali, Sajjad 2; Yang, Teng 2
刊名	CHINESE PHYSICS B
	2019-09-01
卷号	28 期号:10 页码:6
关键词	transition-metal chalcogenide nanowire
ISSN号	1674-1056
DOI	10.1088/1674-1056/ab3f9a
通讯作者	Guo, Huai-Hong(hhguo@escience.cn) ; Yang, Teng(yangteng@imr.ac.cn)
英文摘要	Transition-metal chalcogenide nanowires (TMCN) as a viable candidate for nanoscale applications have been attracting much attention for the last few decades. Starting from the rigid building block of M-6 octahedra (M = transition metal), depending on the way of connection between M-6 and decoration by chalcogenide atoms, multiple types of extended TMCN nanowires can be constructed based on some basic rules of backbone construction proposed here. Note that the well-known Chevrel-phase based M6X6 and M6X9 (X = chalcogenide atom) nanowires, which are among our proposed structures, have been successfully synthesized by experiment and well studied. More interestingly, based on the construction principles, we predict three new structural phases (the cap, edge, and C&E phases) of Mo5S4, one of which (the edge phase) has been obtained by top-down electron beam lithography on two-dimensional MoS2, and the C&E phase is yet to be synthesized but appears more stable than the edge phase. The stability of the new phases of Mo5S4 is further substantiated by crystal orbital overlapping population (COOP), phonon dispersion relation, and thermodynamic calculation. The barrier of the structural transition between different phases of Mo5S4 shows that it is very likely to realize an conversion from the experimentally achieved structure to the most stable C&E phase. The calculated electronic structure shows an interesting band nesting between valence and conduction bands of the C&E Mo5S4 phase, suggesting that such a nanowire structure can be well suitable for optoelectronic sensor applications.
资助项目	National Natural Science Foundation of China[51702146] ; College Students' Innovation and Entrepreneurship Projects, China[201710148000072] ; Liaoning Province Doctor Startup Fund, China[201601325]
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000497717600003
资助机构	National Natural Science Foundation of China ; College Students' Innovation and Entrepreneurship Projects, China ; Liaoning Province Doctor Startup Fund, China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/135965]
专题	金属研究所_中国科学院金属研究所
通讯作者	Guo, Huai-Hong; Yang, Teng
作者单位	1.Liaoning Shihua Univ, Coll Sci, Fushun 113001, Peoples R China 2.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Qiu, Ming-Shuai,Guo, Huai-Hong,Zhang, Ye,et al. Structural and electronic properties of transition-metal chalcogenides Mo5S4 nanowires[J]. CHINESE PHYSICS B,2019,28(10):6.
APA	Qiu, Ming-Shuai,Guo, Huai-Hong,Zhang, Ye,Dong, Bao-Juan,Ali, Sajjad,&Yang, Teng.(2019).Structural and electronic properties of transition-metal chalcogenides Mo5S4 nanowires.CHINESE PHYSICS B,28(10),6.
MLA	Qiu, Ming-Shuai,et al."Structural and electronic properties of transition-metal chalcogenides Mo5S4 nanowires".CHINESE PHYSICS B 28.10(2019):6.