Large spin Hall conductivity and excellent hydrogen evolution reaction activity in unconventional PtTe1.75 monolayer

IMR OpenIR

	Large spin Hall conductivity and excellent hydrogen evolution reaction activity in unconventional PtTe1.75 monolayer
	Shao, Dexi 1,2,3; Deng, Junze 1,2,4; Sheng, Haohao 1,2,4; Zhang, Ruihan 1,2,4; Weng, Hongming 1,2,4; Fang, Zhong 1,2,4; Chen, Xing-Qiu 5,6; Sun, Yan 5,6; Wang, Zhijun 1,2,4
通讯作者	Sun, Yan(sunyan@imr.ac.cn)
	2023-01-10
发表期刊	RESEARCH
ISSN	2096-5168
卷号	2022 页码:1-11
摘要	Two-dimensional (2D) materials have gained lots of attention due to the potential applications. In this work, we propose that based on first-principles calculations, the (2x2) patterned PtTe2 monolayer with kagome lattice formed by the well-ordered Te vacancy (PtTe1.75) hosts large and tunable spin Hall conductivity (SHC) and excellent hydrogen evolution reaction (HER) activity. The unconventional nature relies on the A1@1b band representation (BR) of the highest valence band without SOC. The large SHC comes from the Rashba spin-orbit coupling (SOC) in the noncentrosymmetric structure induced by the Te vacancy. Even though it has a metallic SOC band structure, the Z(2) invariant is well defined due to the existence of the direct band gap and is computed to be nontrivial. The calculated SHC is as large as 1.25x10(3h/e )(omega)(-1 )at the Fermi level (E-F). By tuning the chemical potential from E-F - 0.3 to E-F + 0.3 eV, it varies rapidly and monotonically from -1.2 x 10(3) to 3.1x10(3h/e )(omega)(-1). In addition, we also find the Te vacancy in the patterned monolayer can induce excellent HER activity. Our results not only offer a new idea to search 2D materials with large SHC, i.e., by introducing inversion-symmetry breaking vacancies in large SOC systems, but also provide a feasible system with tunable SHC (by applying gate voltage) and excellent HER activity.
资助者	National Natural Sci- ence Foundation of China ; Strate- gic Priority Research Program of Chinese Academy of Sciences ; Center for Materials Genome
收录类别	SCI
语种	英语
资助项目	National Natural Sci- ence Foundation of China[11974395] ; National Natural Sci- ence Foundation of China[12188101] ; National Natural Sci- ence Foundation of China[52188101] ; National Natural Sci- ence Foundation of China[51725103] ; Strate- gic Priority Research Program of Chinese Academy of Sciences[XDB33000000] ; Center for Materials Genome
WOS研究方向	Science & Technology - Other Topics
WOS类目	Multidisciplinary Sciences
WOS记录号	WOS:000920179100001
出版者	AMER ASSOC ADVANCEMENT SCIENCE
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/175288
专题	中国科学院金属研究所
通讯作者	Sun, Yan
作者单位	1.Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China 3.Hangzhou Normal Univ, Dept Phys, Hangzhou 311121, Peoples R China 4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 5.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 6.Univ Sci & Technol China, Sch Mat Sci & Engn, Hefei, Peoples R China
推荐引用方式 GB/T 7714	Shao, Dexi,Deng, Junze,Sheng, Haohao,et al. Large spin Hall conductivity and excellent hydrogen evolution reaction activity in unconventional PtTe1.75 monolayer[J]. RESEARCH,2023,2022:1-11.
APA	Shao, Dexi.,Deng, Junze.,Sheng, Haohao.,Zhang, Ruihan.,Weng, Hongming.,...&Wang, Zhijun.(2023).Large spin Hall conductivity and excellent hydrogen evolution reaction activity in unconventional PtTe1.75 monolayer.RESEARCH,2022,1-11.
MLA	Shao, Dexi,et al."Large spin Hall conductivity and excellent hydrogen evolution reaction activity in unconventional PtTe1.75 monolayer".RESEARCH 2022(2023):1-11.