کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1331225 1500116 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Design of half-metallic properties induced by 2p impurities in ZnO nanosheet
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Design of half-metallic properties induced by 2p impurities in ZnO nanosheet
چکیده انگلیسی

We perform first-principles study on the electronic and magnetic properties of X-doped (X=Be, B, C, N) graphene-like ZnO nanosheet (NS). When one oxygen is substituted by X atom in ZnONS, X-induced spin polarizations led to transition from the semiconducting to half-metallic properties, with magnetic moments of 2.0, 1.0, 2.0, and 1.0 μB per Be, B, C, and N dopant, respectively. The local magnetic moments are found to equal to unpaired electrons in the 2p spin states of the doping X atoms. While two oxygen atoms are substituted by X in ZnONS, the formation energy analysis indicates that X ions have a clear clustering tendency. Depending on distance between two X dopants, the ferromagnetic, antiferromagnetic or nonmagnetic states are all found in X-doped ZnONSs. More interestingly, for C and N doped cases, the half-metallic properties are robust independent on the doping concentrations, while Be or B doped systems would result in half-metallic to magnetic state transition as the doping concentrations increase.

Structure of ZnO NS employed to define various configurations of X-doped, as well as spin-density distribution of one Be-doped system.Figure optionsDownload as PowerPoint slideHighlights
► X-induced spin polarizations result in half-metallicity.
► The local moments equal to unpaired electrons in 2p spin states of X atom.
► The FM, AFM, and NM states are all found in X-doped ZnONSs.
► The half-metallicity in C and N doped cases are robust.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Solid State Chemistry - Volume 200, April 2013, Pages 299–304
نویسندگان
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