Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers

doi:10.1039/c5cp04835d

CORC > 北京大学 > 工学院

	Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers
	Liu, Junyi ; Sun, Qiang ; Kawazoe, Yoshiyuki ; Jena, Puru
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016
关键词	MAGNETIC SEMICONDUCTORS SHEET CHROMIUM GRAPHENE
DOI	10.1039/c5cp04835d
英文摘要	In addition to spintronics another motivation for exploring ferromagnetic two-dimensional materials is for biomedical applications such as magnetic labeling and hyperthermia treatment of tumors. Unfortunately, the widely studied Mn-containing monolayer is not biocompatible, although it is ferromagnetic. Here using first principles calculations combined with Monte Carlo simulations based on the Ising model, we systematically study a class of 2D ferromagnetic monolayers CrX3 (X = Cl, Br, I). The feasibility of exfoliation from their layered bulk phase is confirmed by the small cleavage energy and high in-plane stiffness. Spin-polarized calculations, combined with self-consistently determined Hubbard U that accounts for strong correlation energy, demonstrate that CrX3 (X = Cl, Br, I) monolayers are ferromagnetic and that Cr is trivalent and carries a magnetic moment of 3 mu(B); the resulting Cr3+ ions are biocompatible. The corresponding Curie temperatures for CrCl3, CrBr3 and CrI3 are found to be 66, 86, and 107 K, respectively, which can be increased to 323, 314, and 293 K by hole doping. The biocompatibility and ferromagnetism render these Cr-containing trihalide monolayers unique for applications.; National Natural Science Foundation of China [NSFC-21173007, 11274023]; National Grand Fundamental Research 973 Program of China [2012CB921404]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-96ER45579]; Russian Megagrant Project "New energy technologies and energy carriers'' [14.B25.31.0030]; SCI(E); PubMed; ARTICLE; sunqiang@pku.edu.cn; 13; 8777-8784; 18
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/417599]
专题	工学院
推荐引用方式 GB/T 7714	Liu, Junyi,Sun, Qiang,Kawazoe, Yoshiyuki,et al. Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016.
APA	Liu, Junyi,Sun, Qiang,Kawazoe, Yoshiyuki,&Jena, Puru.(2016).Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers.PHYSICAL CHEMISTRY CHEMICAL PHYSICS.
MLA	Liu, Junyi,et al."Exfoliating biocompatible ferromagnetic Cr-trihalide monolayers".PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016).