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Using the full potential linearized augmented plane wave (FLAPW) method, we have explored the magnetic properties of carbon doped wurtize ZnO. The unit cell has 48 atoms, and two carbon atoms are placed in the positions of oxygen or Zn sites. This corresponds to 8.3% doping concentration. We found that the Zn(C,O) has a magnetic state if the oxygen...
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... Fig. 1, a schematic illustration of the unit cell con- sidered in our study is presented. A red ball stands for the oxygen atom and a grey one is for the Zn atom. We have considered two types of Zn(C, O); carbon substitu- tion at the Zn site and at the oxygen site. Through the CASTEP atomic structure optimization, we have found no meaningful ...
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Citations
... 10,11 Moreover, first principle study of ZnO:C has revealed that it is substitutional C that is mainly responsible for the ferro- magnetism in ZnO. 12 Other density functional theory (DFT) studies of ZnO with carbon dopants have predicted that p-p coupling interaction is responsible to the ferromagnetic prop- erty, 13 while Sakong and Kratzer 14 shows that C in ZnO tends to form stable complexes C 2 which are very weak mag- netically. Spin polarized calculations of C doped ZnO of dif- ferent positions of carbon indicate that the ferromagnetism disappears when carbon atoms share the same Zn atom as the nearest neighbour. ...
We present an ab initio study of carbon and nitrogen substituting oxygen in zinc oxide structure. Detailed spin-polarized total-energy calculations of the various defect and dopant at different charge states and geometries indicate a non-zero spin magnetic moment only found from the CO-2 while NO shows no sign of localized magnetic moment. It is also revealed that CO has a tendency towards forming C2 complexes inside the ZnO structure with very weak antiferromagnetic spin arrangement. Furthermore, it was found that oxygen vacancy and hydrogen interstitial could not induce ferromagnetism in C doped ZnO.
d⁰ ferromagnetic oxide semiconductors have recently been proposed as a potential and alternative material with high Curie temperature ferromagnetism, which is important to realize spintronics devices operable at room temperature. We review the recent development in non-magnetic elements doped d⁰ ferromagnetic oxide semiconductors, including SnO2, TiO2, ZnO, ZrO2 and MgO. The experimental and theoretical results from recent literature on these atypical d⁰ ferromagnetic materials are discussed, with a particular focus on their magnetic properties.
Various thermolysis rotes of zinc glicolate complexes are considered for the synthesis of quasi-one-dimensional nanostructured aggregates ZnO and Zn–O–C used as photocatalysts. Structural features of quasi-one-dimensional aggregates Zn–O–C and ZnO are investigated in detail. Transmission electron microscopy, Raman spectroscopy, and electron paramagnetic resonance spectroscopy methods demonstrate that the aggregates Zn–O–C have either composite structure (ZnO crystallites in amorphous carbon matrix) or a C-doped ZnO single-phase structure depending on heat treatment conditions, and that all the aggregates exhibit as a rule a tubular morphology, a nanocrystalline structure with a high specific surface area, and a high concentration of singly charged oxygen vacancies. The mechanism of the nanocrystalline structure formation is discussed and the effect of thermolysis condition on the formation of the textured structure of aggregates is investigated. The results of examination of the photocatalytic and optical absorption properties of the synthesized aggregates are presented. The photocatalytic activity for the hydroquinone oxidation reaction under ultraviolet and visible light increases in the series: the reference ZnO powder, quasi-one-dimensional ZnO, quasi-one-dimensional aggregates C-doped ZnO, and this tendency correlates with the reduction of the optical gap width. As a result of our studies, we have arrived at an important conclusion that thermal treatment of ZnO:nC composites allows a C-doped ZnO with high catalytic activity. This increasing photoactivity of C-doped ZnO aggregates is attributed to the optimal specific surface area and electron-energy spectrum restructuring to be produced owing to the presence of singly charged oxygen vacancies and carbon dissolved in the ZnO lattice.
