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      Transition Metal Adsorbed-Doped ZnO Monolayer: 2D Dilute Magnetic Semiconductor, Magnetic Mechanism, and Beyond 2D

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          Abstract

          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 – xB, 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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          Most cited references 27

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          Generalized Gradient Approximation Made Simple.

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            Emerging photoluminescence in monolayer MoS2.

            Novel physical phenomena can emerge in low-dimensional nanomaterials. Bulk MoS(2), a prototypical metal dichalcogenide, is an indirect bandgap semiconductor with negligible photoluminescence. When the MoS(2) crystal is thinned to monolayer, however, a strong photoluminescence emerges, indicating an indirect to direct bandgap transition in this d-electron system. This observation shows that quantum confinement in layered d-electron materials like MoS(2) provides new opportunities for engineering the electronic structure of matter at the nanoscale.
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              Zener model description of ferromagnetism in zinc-blende magnetic semiconductors

              Ferromagnetism in manganese compound semiconductors not only opens prospects for tailoring magnetic and spin-related phenomena in semiconductors with a precision specific to III-V compounds but also addresses a question about the origin of the magnetic interactions that lead to a Curie temperature (T(C)) as high as 110 K for a manganese concentration of just 5%. Zener's model of ferromagnetism, originally proposed for transition metals in 1950, can explain T(C) of Ga(1-)(x)Mn(x)As and that of its II-VI counterpart Zn(1-)(x)Mn(x)Te and is used to predict materials with T(C) exceeding room temperature, an important step toward semiconductor electronics that use both charge and spin.
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                Author and article information

                Journal
                ACS Omega
                ACS Omega
                ao
                acsodf
                ACS Omega
                American Chemical Society
                2470-1343
                29 March 2017
                31 March 2017
                : 2
                : 3
                : 1192-1197
                Affiliations
                []Department of Physics, East China University of Science and Technology , Meilong Road 130, Shanghai 200237, China
                []Nano and Molecular Systems Research Unit, University of Oulu , P.O. Box 3000, FIN-90014 Oulu, Finland
                [§ ]College of Chemistry, Key Lab of Environment Friendly Chemistry and Application in Ministry of Education, Xiangtan University , Yuhu District, Xiangtan 411105, China
                Author notes
                [* ]E-mail: wei.cao@ 123456oulu.fi (W.C.).
                Article
                10.1021/acsomega.7b00093
                6641190
                fce47097-427c-4771-ab2e-73ad5b923819
                Copyright © 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.

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                ao7b00093
                ao-2017-000939

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