University of Oulu

Zhang, Meng; Shi, Xinying; Wang, Xiao; Li, Taohai; Huttula, Marko; Luo, Youhua; Cao, Wei. Transition Metal Adsorbed-Doped ZnO Monolayer: 2D Dilute Magnetic Semiconductor, Magnetic Mechanism, and Beyond 2D. ACS Omega 2017, 2, 1192−1197. DOI: 10.1021/acsomega.7b00093

Transition metal adsorbed-doped ZnO monolayer : 2D dilute magnetic semiconductor, magnetic mechanism, and beyond 2D

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Author: Zhang, Meng1; Shi, Xinying2; Wang, Xiao1;
Organizations: 1Department of Physics, East China University of Science and Technology, Meilong Road 130, Shanghai 200237, China
2Nano and Molecular Systems Research Unit, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, Finland
3College of Chemistry, Key Lab of Environment Friendly Chemistry and Application in Ministry of Education, Xiangtan University, Yuhu District, Xiangtan 411105, China
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 1.9 MB)
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Language: English
Published: American Chemical Society, 2017
Publish Date: 2017-05-16


As an improvement over organic or inorganic layered crystals, the synthetic monolayer ZnO(M) inherits semiconductivity and hostability from its bulk, yet it acts as a promising host for dilute magnetic semiconductors. Here, we report the electronic and magnetic properties of ZnO(M) doped with one 3d transition metal ion and simultaneously adsorbed with another 3d transition metal ion. Two sequences are studied, one where the dopant is fixed to Mn and the adsorbate is varied from Sc to Zn and another where the dopant and adsorbate are reversed. First-principles results show that the stable adsorbed−doped systems possess a lower bandgap energy than that of the host. System magnetic moments can be tuned to |5 − x|μB, where x refers to the magnetic moment of the individual 3d atom. An interplay between superexchange and direct exchange yields a ferromagnetic system dually adsorbed−doped with Mn. In addition to a novel material design route, the magnetic interaction mechanism is found beyond two dimensions, having been identified for its three-dimensional bulk and zero-dimensional cluster counterparts.

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Series: ACS omega
ISSN: 2470-1343
ISSN-E: 2470-1343
ISSN-L: 2470-1343
Volume: 2
Issue: 3
Pages: 1192 - 1197
DOI: 10.1021/acsomega.7b00093
Type of Publication: A1 Journal article – refereed
Field of Science: 114 Physical sciences
116 Chemical sciences
Funding: This work is financially supported by the National Natural Science Foundation of China (grant nos. 21303054, 21601149), the Strategic Grant of Oulu University, and the European Union Regional Development Foundation and Council of Oulu Region. X.S. acknowledges financial support from China Scholarship Council.
Copyright information: © 2017 American Chemical Society. This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.