Computational prediction of a two-dimensional semiconductor SnO2 with negative Poisson's ratio and tunable magnetism by doping

doi:10.1103/PhysRevB.102.195408

	Computational prediction of a two-dimensional semiconductor SnO2 with negative Poisson's ratio and tunable magnetism by doping
	Jiang, Peng 1,2,3,4; Kang, Lili 2,3; Zheng, Xiaohong 2,3; Zeng, Zhi 2,3; Sanvito, Stefano 1,4
刊名	PHYSICAL REVIEW B
	2020-11-05
卷号	102
ISSN号	2469-9950
DOI	10.1103/PhysRevB.102.195408
通讯作者	Zheng, Xiaohong(xhzheng@theory.issp.ac.cn) ; Sanvito, Stefano(sanvitos@tcd.ie)
英文摘要	Based on first-principles calculations, we predict a stable two-dimensional semiconductor, namely tin dioxide SnO2. By investigating its dynamical, thermal, and mechanical properties, we find that SnO2 monolayer is an auxetic material with a large in-plane negative Poisson's ratio. Furthermore, our results show that SnO2 is an indirect-gap semiconductor with a band gap in the region of 3.7 eV and an extremely high electron mobility, similar to 10(3 )cm(2)V(-1)s(-1). Interestingly, the band structure of SnO2 presents double Mexican-hat-like band edges in the valence bands near the Fermi level. Due to such a unique band feature, a ferromagnetic phase transition takes place with a half-metallic ground state that can be induced by hole doping within a very wide concentration range. Such a magnetic phase can be well explained by the Stoner mechanism. A peculiar feature of the magnetic state is the presence of large magnetocrystalline anisotropy that can switch from in-plane to out-of-plane upon hole doping. Hence, SnO2 monolayer can be tuned to be either an XY magnet or an Ising one, with a magnetic critical temperature above room temperature at proper hole concentrations. These findings demonstrate that the predicted phase of SnO2 is a rare example of p-type magnetism and a possible candidate for spintronic applications.
资助项目	National Natural Science Foundation of China[11974355] ; Irish Research Council[IRCLA/2019/127] ; China Scholarship Council[201906340057]
WOS关键词	TRANSITION-METAL DICHALCOGENIDES ; ROOM-TEMPERATURE FERROMAGNETISM ; MAGNETOCRYSTALLINE ANISOTROPY ; CHALLENGES ; LIGHT
WOS研究方向	Materials Science ; Physics
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000585702100005
资助机构	National Natural Science Foundation of China ; Irish Research Council ; China Scholarship Council
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/105182]
专题	中国科学院合肥物质科学研究院
通讯作者	Zheng, Xiaohong; Sanvito, Stefano
作者单位	1.Trinity Coll Dublin, CRANN Inst, Dublin 2, Ireland 2.Chinese Acad Sci, Key Lab Mat Phys, HFIPS, Inst Solid State Phys, Hefei 230031, Peoples R China 3.Univ Sci & Technol China, Sci Isl Branch Grad Sch, Hefei 230026, Peoples R China 4.Trinity Coll Dublin, Sch Phys, Dublin 2, Ireland
推荐引用方式 GB/T 7714	Jiang, Peng,Kang, Lili,Zheng, Xiaohong,et al. Computational prediction of a two-dimensional semiconductor SnO2 with negative Poisson's ratio and tunable magnetism by doping[J]. PHYSICAL REVIEW B,2020,102.
APA	Jiang, Peng,Kang, Lili,Zheng, Xiaohong,Zeng, Zhi,&Sanvito, Stefano.(2020).Computational prediction of a two-dimensional semiconductor SnO2 with negative Poisson's ratio and tunable magnetism by doping.PHYSICAL REVIEW B,102.
MLA	Jiang, Peng,et al."Computational prediction of a two-dimensional semiconductor SnO2 with negative Poisson's ratio and tunable magnetism by doping".PHYSICAL REVIEW B 102(2020).